NP-MRD: Showing NP-Card for Stephensiolide B (NP0017982)

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Record Information

Version

2.0

Created at

2021-01-06 02:36:41 UTC

Updated at

2021-07-15 17:26:59 UTC

NP-MRD ID

NP0017982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stephensiolide B

Provided By

NPAtlas

Description

Stephensiolide B is found in Serratia sp. Based on a literature review very few articles have been published on N-[(6R,9S,12R,15S,16R)-3-[(2S)-butan-2-yl]-5,8,11,14-tetrahydroxy-9,12-bis(hydroxymethyl)-16-methyl-2-oxo-6-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]octanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107383D          

 94 94  0  0  0  0            999 V2000
    8.0179   -3.6140    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   -2.8294   -0.8037 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6624   -1.3710   -0.4611 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4130   -1.1783    0.3718 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1873    0.2567    0.7330 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0214    1.1951   -0.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8910    0.9360   -1.3307 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5531    0.9496   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    1.0837    0.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    0.8256   -1.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.8466   -0.7962 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3425   -0.3372   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -0.1544   -2.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -1.6197   -0.6960 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598   -1.9904    0.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6491   -3.4682    0.2710 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4647   -3.8467    1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -1.7962    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -1.9768    2.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -1.4447    2.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -1.9724    1.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8940   -3.4570    1.9963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0498   -4.0549    1.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203   -1.2899    2.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   -1.7611    3.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -0.2305    1.8988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313   -0.0792    0.6641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1801   -1.3643    0.2664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9213   -1.1546   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1746   -1.6846    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    0.4311   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -0.4641   -1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    1.7723   -0.7066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    2.7724    0.2303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7606    4.0072   -0.1219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4053    4.3979   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2227    3.7498    0.0828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9523    5.0367   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    3.2058    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    4.4519    0.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961    2.5386   -0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    2.1744   -1.0938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1284    2.3447   -2.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1298   -4.2246    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9075   -4.3093    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184   -2.9427    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0534   -3.2380   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8454   -2.9007   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880   -0.8223   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628   -1.0036    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405   -1.6760   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114   -1.7064    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    0.3532    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1393    0.5813    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    2.2593   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9640    1.1057   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248   -0.0374   -1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6984   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    0.7171   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    0.8488    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -2.3487   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -1.4733    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -3.5518   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067   -4.1262    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423   -4.6073    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -0.7188    2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -1.8270    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796   -3.5877    3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -4.0071    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -4.5555    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981    0.5970    2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763    0.6530    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808   -2.2060    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9592   -1.5916   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658   -1.7220   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0958   -0.0887   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292   -1.5368    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0863   -1.0251    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5489   -2.7259    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867    2.0559   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713    2.4804    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727    4.8259    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907    3.9093   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124    4.1139   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002    5.4904   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237    2.9387   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052    3.5682    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950    5.9174    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0133    5.0032    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579    5.2719   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    2.9052   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    3.4599   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    1.9627   -3.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    2.0078   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
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M  END

     RDKit          3D

 94 94  0  0  0  0  0  0  0  0999 V2000
    8.0179   -3.6140    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   -2.8294   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624   -1.3710   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4130   -1.1783    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1873    0.2567    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214    1.1951   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    0.9360   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    0.9496   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    1.0837    0.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    0.8256   -1.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.8466   -0.7962 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3425   -0.3372   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2598   -1.9904    0.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6491   -3.4682    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -3.8467    1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -1.7962    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -1.9768    2.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8940   -3.4570    1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -4.0549    1.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107383D          

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M  END
> <DATABASE_ID>
NP0017982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H51N5O9/c1-7-9-10-11-12-13-21(37)32-24-18(6)43-29(42)23(17(5)8-2)34-27(40)22(16(3)4)33-26(39)20(15-36)30-25(38)19(14-35)31-28(24)41/h16-20,22-24,35-36H,7-15H2,1-6H3,(H,30,38)(H,31,41)(H,32,37)(H,33,39)(H,34,40)/t17-,18+,19+,20-,22+,23+,24-/m0/s1

> <INCHI_KEY>
JZGSMCBRGCMNJV-VUPFHHMNSA-N

> <FORMULA>
C29H51N5O9

> <MOLECULAR_WEIGHT>
613.753

> <EXACT_MASS>
613.368678242

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
65.31611151998153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,6R,9S,12R,15S,16R)-3-[(2S)-butan-2-yl]-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-6-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]octanamide

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.17731382800000056

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.745496224260098

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.261977695375036

> <JCHEM_PKA_STRONGEST_BASIC>
-2.84440013550636

> <JCHEM_POLAR_SURFACE_AREA>
212.26

> <JCHEM_REFRACTIVITY>
154.91250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,6R,9S,12R,15S,16R)-3-[(2S)-butan-2-yl]-9,12-bis(hydroxymethyl)-6-isopropyl-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]octanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 94  0  0  0  0  0  0  0  0999 V2000
    8.0179   -3.6140    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   -2.8294   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624   -1.3710   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4130   -1.1783    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1873    0.2567    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214    1.1951   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    0.9360   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    0.9496   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    1.0837    0.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    0.8256   -1.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.8466   -0.7962 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3425   -0.3372   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -0.1544   -2.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -1.6197   -0.6960 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598   -1.9904    0.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6491   -3.4682    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -3.8467    1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -1.7962    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -1.9768    2.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -1.4447    2.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -1.9724    1.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8940   -3.4570    1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -4.0549    1.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203   -1.2899    2.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   -1.7611    3.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -0.2305    1.8988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313   -0.0792    0.6641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1801   -1.3643    0.2664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9213   -1.1546   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1746   -1.6846    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    0.4311   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -0.4641   -1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    1.7723   -0.7066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    2.7724    0.2303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7606    4.0072   -0.1219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4053    4.3979   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2227    3.7498    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523    5.0367   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    3.2058    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    4.4519    0.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961    2.5386   -0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    2.1744   -1.0938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1284    2.3447   -2.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1298   -4.2246    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9075   -4.3093    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184   -2.9427    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0534   -3.2380   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8454   -2.9007   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880   -0.8223   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628   -1.0036    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405   -1.6760   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114   -1.7064    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    0.3532    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1393    0.5813    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    2.2593   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9640    1.1057   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248   -0.0374   -1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6984   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    0.7171   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    0.8488    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -2.3487   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -1.4733    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -3.5518   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067   -4.1262    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423   -4.6073    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -0.7188    2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -1.8270    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796   -3.5877    3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -4.0071    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -4.5555    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981    0.5970    2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763    0.6530    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808   -2.2060    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9592   -1.5916   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658   -1.7220   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0958   -0.0887   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292   -1.5368    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0863   -1.0251    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5489   -2.7259    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867    2.0559   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713    2.4804    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727    4.8259    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907    3.9093   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124    4.1139   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002    5.4904   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237    2.9387   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052    3.5682    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950    5.9174    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0133    5.0032    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579    5.2719   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    2.9052   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    3.4599   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    1.9627   -3.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    2.0078   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 27 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 34 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 11  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
 10 59  1  0
 11 60  1  1
 14 61  1  0
 15 62  1  1
 16 63  1  0
 16 64  1  0
 17 65  1  0
 20 66  1  0
 21 67  1  6
 22 68  1  0
 22 69  1  0
 23 70  1  0
 26 71  1  0
 27 72  1  1
 28 73  1  6
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 33 80  1  0
 34 81  1  1
 35 82  1  1
 36 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 42 91  1  6
 43 92  1  0
 43 93  1  0
 43 94  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       8.018  -3.614   0.472  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.870  -2.829  -0.804  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.662  -1.371  -0.461  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.413  -1.178   0.372  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.187   0.257   0.733  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.021   1.195  -0.407  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.891   0.936  -1.331  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.553   0.950  -0.748  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.454   1.084   0.519  0.00  0.00           O+0
HETATM   10  N   UNK     0       2.352   0.826  -1.476  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.061   0.847  -0.796  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.343  -0.337  -1.305  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.377  -0.154  -2.350  0.00  0.00           O+0
HETATM   14  N   UNK     0       0.423  -1.620  -0.696  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.260  -1.990   0.397  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.649  -3.468   0.271  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.465  -3.847   1.339  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.731  -1.796   1.742  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.577  -1.977   2.697  0.00  0.00           O+0
HETATM   20  N   UNK     0      -0.552  -1.445   2.159  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.813  -1.972   1.627  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.894  -3.457   1.996  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.050  -4.055   1.536  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.920  -1.290   2.334  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.160  -1.761   3.502  0.00  0.00           O+0
HETATM   26  N   UNK     0      -3.708  -0.231   1.899  0.00  0.00           N+0
HETATM   27  C   UNK     0      -4.431  -0.079   0.664  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.180  -1.364   0.266  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.921  -1.155  -1.019  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.175  -1.685   1.361  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.638   0.431  -0.467  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.256  -0.464  -1.299  0.00  0.00           O+0
HETATM   33  N   UNK     0      -3.277   1.772  -0.707  0.00  0.00           N+0
HETATM   34  C   UNK     0      -2.921   2.772   0.230  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.761   4.007  -0.122  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.405   4.398  -1.534  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.223   3.750   0.083  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.952   5.037  -0.291  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.502   3.206   0.245  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.402   4.452   0.607  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.396   2.539  -0.040  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.414   2.174  -1.094  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.128   2.345  -2.466  0.00  0.00           C+0
HETATM   44  H   UNK     0       7.130  -4.225   0.664  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.908  -4.309   0.403  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.218  -2.943   1.340  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.053  -3.238  -1.415  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.845  -2.901  -1.352  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.488  -0.822  -1.420  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.563  -1.004   0.033  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.540  -1.676  -0.068  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.611  -1.706   1.353  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.414   0.353   1.532  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.139   0.581   1.262  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.063   2.259  -0.050  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.964   1.106  -1.027  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.125  -0.037  -1.854  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.965   1.698  -2.160  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.395   0.717  -2.502  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.206   0.849   0.314  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.204  -2.349  -1.119  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.272  -1.473   0.350  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.323  -3.552  -0.633  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.807  -4.126   0.078  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.042  -4.607   1.155  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.582  -0.719   2.945  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.805  -1.827   0.554  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.880  -3.588   3.097  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.005  -4.007   1.629  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.869  -4.556   0.679  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.798   0.597   2.580  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.276   0.653   0.796  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.481  -2.206   0.132  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.959  -1.592  -0.920  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.466  -1.722  -1.879  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.096  -0.089  -1.263  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.729  -1.537   2.369  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.086  -1.025   1.274  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.549  -2.726   1.270  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.287   2.056  -1.734  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.171   2.480   1.292  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.473   4.826   0.576  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.491   3.909  -1.921  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.212   4.114  -2.257  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.200   5.490  -1.596  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.624   2.939  -0.551  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.405   3.568   1.141  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.495   5.917   0.234  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.013   5.003   0.027  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.858   5.272  -1.370  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.309   2.905  -1.061  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.143   3.460  -2.672  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.613   1.963  -3.229  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.138   2.008  -2.662  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4   49   50                                             
CONECT    4    3    5   51   52                                             
CONECT    5    4    6   53   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7    6    8   57   58                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   59                                                  
CONECT   11   10   12   42   60                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   61                                                  
CONECT   15   14   16   18   62                                             
CONECT   16   15   17   63   64                                             
CONECT   17   16   65                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   66                                                  
CONECT   21   20   22   24   67                                             
CONECT   22   21   23   68   69                                             
CONECT   23   22   70                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   71                                                  
CONECT   27   26   28   31   72                                             
CONECT   28   27   29   30   73                                             
CONECT   29   28   74   75   76                                             
CONECT   30   28   77   78   79                                             
CONECT   31   27   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   80                                                  
CONECT   34   33   35   39   81                                             
CONECT   35   34   36   37   82                                             
CONECT   36   35   83   84   85                                             
CONECT   37   35   38   86   87                                             
CONECT   38   37   88   89   90                                             
CONECT   39   34   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   11   91                                             
CONECT   43   42   92   93   94                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   42                                                            
CONECT   92   43                                                            
CONECT   93   43                                                            
CONECT   94   43                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  188    0
END

RDKit          3D

94 94  0  0  0  0  0  0  0  0999 V2000
    8.0179   -3.6140    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   -2.8294   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624   -1.3710   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4130   -1.1783    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1873    0.2567    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214    1.1951   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    0.9360   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    0.9496   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    1.0837    0.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    0.8256   -1.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.8466   -0.7962 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3425   -0.3372   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -0.1544   -2.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -1.6197   -0.6960 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598   -1.9904    0.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6491   -3.4682    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -3.8467    1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -1.7962    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -1.9768    2.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -1.4447    2.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -1.9724    1.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8940   -3.4570    1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -4.0549    1.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203   -1.2899    2.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   -1.7611    3.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -0.2305    1.8988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313   -0.0792    0.6641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1801   -1.3643    0.2664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9213   -1.1546   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1746   -1.6846    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    0.4311   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -0.4641   -1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    1.7723   -0.7066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    2.7724    0.2303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7606    4.0072   -0.1219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4053    4.3979   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2227    3.7498    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523    5.0367   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    3.2058    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    4.4519    0.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961    2.5386   -0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    2.1744   -1.0938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1284    2.3447   -2.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1298   -4.2246    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9075   -4.3093    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184   -2.9427    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0534   -3.2380   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8454   -2.9007   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880   -0.8223   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628   -1.0036    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405   -1.6760   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114   -1.7064    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    0.3532    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1393    0.5813    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    2.2593   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9640    1.1057   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248   -0.0374   -1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6984   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    0.7171   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    0.8488    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -2.3487   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -1.4733    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -3.5518   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067   -4.1262    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423   -4.6073    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -0.7188    2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -1.8270    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796   -3.5877    3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -4.0071    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -4.5555    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981    0.5970    2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763    0.6530    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808   -2.2060    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9592   -1.5916   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658   -1.7220   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0958   -0.0887   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292   -1.5368    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0863   -1.0251    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5489   -2.7259    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867    2.0559   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713    2.4804    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727    4.8259    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907    3.9093   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124    4.1139   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002    5.4904   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237    2.9387   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052    3.5682    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950    5.9174    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0133    5.0032    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579    5.2719   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    2.9052   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    3.4599   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    1.9627   -3.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    2.0078   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 27 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 34 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 11  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
 10 59  1  0
 11 60  1  1
 14 61  1  0
 15 62  1  1
 16 63  1  0
 16 64  1  0
 17 65  1  0
 20 66  1  0
 21 67  1  6
 22 68  1  0
 22 69  1  0
 23 70  1  0
 26 71  1  0
 27 72  1  1
 28 73  1  6
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 33 80  1  0
 34 81  1  1
 35 82  1  1
 36 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 42 91  1  6
 43 92  1  0
 43 93  1  0
 43 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[(6R,9S,12R,15S,16R)-3-[(2S)-Butan-2-yl]-5,8,11,14-tetrahydroxy-9,12-bis(hydroxymethyl)-16-methyl-2-oxo-6-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]octanimidate	Generator

Chemical Formula

C₂₉H₅₁N₅O₉

Average Mass

613.7530 Da

Monoisotopic Mass

613.36868 Da

IUPAC Name

N-[(3R,6R,9S,12R,15S,16R)-3-[(2S)-butan-2-yl]-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-6-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]octanamide

Traditional Name

N-[(3R,6R,9S,12R,15S,16R)-3-[(2S)-butan-2-yl]-9,12-bis(hydroxymethyl)-6-isopropyl-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]octanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)N[C@H]1[C@@H](C)OC(=O)C(NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC1=O)C(C)C)[C@@H](C)CC

InChI Identifier

InChI=1S/C29H51N5O9/c1-7-9-10-11-12-13-21(37)32-24-18(6)43-29(42)23(17(5)8-2)34-27(40)22(16(3)4)33-26(39)20(15-36)30-25(38)19(14-35)31-28(24)41/h16-20,22-24,35-36H,7-15H2,1-6H3,(H,30,38)(H,31,41)(H,32,37)(H,33,39)(H,34,40)/t17-,18+,19+,20-,22+,23?,24-/m0/s1

InChI Key

JZGSMCBRGCMNJV-VUPFHHMNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Serratia sp.	NPAtlas	29700993

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.14	ALOGPS
logP	0.18	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	10.26	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.26 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	154.91 m³·mol⁻¹	ChemAxon
Polarizability	65.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA024447

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440657

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591573

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Stephensiolide B (NP0017982)

MOL for NP0017982 (Stephensiolide B)

3D MOL for NP0017982 (Stephensiolide B)

3D SDF for NP0017982 (Stephensiolide B)

3D-SDF for NP0017982 (Stephensiolide B)

PDB for NP0017982 (Stephensiolide B)

3D PDB for NP0017982 (Stephensiolide B)

SMILES for NP0017982 (Stephensiolide B)

INCHI for NP0017982 (Stephensiolide B)

Structure for NP0017982 (Stephensiolide B)

3D Structure for NP0017982 (Stephensiolide B)