NP-MRD: Showing NP-Card for Monacyclinone F (NP0014510)

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Record Information

Version

2.0

Created at

2021-01-05 23:39:19 UTC

Updated at

2021-07-15 17:17:29 UTC

NP-MRD ID

NP0014510

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Monacyclinone F

Provided By

NPAtlas

Description

Monacyclinone F is found in Streptomyces. Monacyclinone F was first documented in 2015 (PMID: 26230704). Based on a literature review very few articles have been published on (6R)-16-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-8-{[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.0¹,³.0³,⁸.0¹⁰,¹².0¹⁴,¹⁹]Icosa-14(19),15,17-triene-4,13,20-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107073D          

 93100  0  0  0  0            999 V2000
   -7.5837    2.5535   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4886    1.6268   -0.4080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2800    1.8956   -0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798    0.7896   -1.2840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1035    0.1899   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    0.3201    0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4718    1.7381    0.6713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1560    2.2602    0.2697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1233    2.6428   -1.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    1.5827   -0.5171 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1350    1.9332   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    3.1189   -1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    1.0039   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -0.3338   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -1.3025   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800   -0.9150   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    0.4124   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9261    0.9236    0.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4365    0.9172    1.4521 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9219    0.8223    1.6368 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5625   -0.1628    0.7075 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5735    0.2544   -0.1217 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3893    1.2136   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6040   -0.7297   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573   -0.8396    0.0394 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7823   -2.1490   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7282    0.0536   -0.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    1.4076   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    2.7160   -0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402   -0.7166   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -1.9749   -1.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    0.1782   -0.9024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6007    0.1243   -1.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -0.3275   -0.6276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1236   -1.8205   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748   -2.4367   -1.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -2.5913    0.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2738   -1.8917    1.4623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4412   -2.5343    2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -1.9148    0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.4994    1.6189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2225   -0.1554   -2.1731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5665   -0.5889   -1.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9117    0.1856   -0.4265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3788    0.2029   -0.2588 N   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9650   -1.0875   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6513    0.5194    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9131    3.3022   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1061    3.1362   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4877    2.0118   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4107    1.8942    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    1.2051   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666    2.4592    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    1.8314    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    3.2134    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -2.3644   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872   -1.7163   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916    1.8993   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9047    0.2239    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    1.9671    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4125    1.8148    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562    0.5486    2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9860   -1.0182    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    2.2579   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    1.1507   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2315    1.0679   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5183   -0.1375   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   -1.2540    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3856   -1.3812   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356   -1.1171    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -2.9439   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7076   -2.5336   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9249   -2.1248   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    3.5768   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -2.5931    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -3.6143    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -2.0227    3.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231   -2.5462    3.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -3.5978    2.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974   -2.7145    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -0.5817    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012    0.0791    2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5872   -1.0927   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2807    0.1948   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2935   -0.4406   -2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5543   -1.7009   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5554   -0.3344    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2023   -1.8908   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4734   -1.1579   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7564   -1.3144    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8119    1.5983    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7719    0.1968    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5320   -0.0514    1.4946 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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
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 32 10  1  0  0  0  0
 27 18  1  0  0  0  0
  1 48  1  0  0  0  0
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  1 50  1  0  0  0  0
  2 51  1  1  0  0  0
  4 52  1  6  0  0  0
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M  END

     RDKit          3D

 93100  0  0  0  0  0  0  0  0999 V2000
   -7.5837    2.5535   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4886    1.6268   -0.4080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2800    1.8956   -0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798    0.7896   -1.2840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1035    0.1899   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    0.3201    0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.2696    1.5827   -0.5171 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1350    1.9332   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    3.1189   -1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    1.0039   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -0.3338   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1800   -0.9150   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    0.4124   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9261    0.9236    0.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4365    0.9172    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5625   -0.1628    0.7075 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5735    0.2544   -0.1217 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3893    1.2136   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6040   -0.7297   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4883   -1.9148    0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.4994    1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225   -0.1554   -2.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5665   -0.5889   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9117    0.1856   -0.4265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3788    0.2029   -0.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9650   -1.0875   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6513    0.5194    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9131    3.3022   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1061    3.1362   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107073D          

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 47 92  1  0  0  0  0
 47 93  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014510

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C([H])C2=C1C(=O)[C@]13O[C@@]1([H])C([H])([H])[C@]1(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)[C@@]11O[C@@]31C2=O)[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H46N2O10/c1-17-21(36(4)5)10-12-23(43-17)19-8-9-20-27(28(19)39)30(41)33-25(45-33)15-32(46-26-13-11-22(37(6)7)18(2)44-26)16-31(3,42)14-24(38)34(32)35(33,47-34)29(20)40/h8-9,17-18,21-23,25-26,39,42H,10-16H2,1-7H3/t17-,18-,21-,22-,23+,25-,26-,31-,32-,33+,34+,35-/m0/s1

> <INCHI_KEY>
GNSGHWZQMITMHG-LFWYWDCSSA-N

> <FORMULA>
C35H46N2O10

> <MOLECULAR_WEIGHT>
654.757

> <EXACT_MASS>
654.315245689

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.10687681170624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6R,8S,10S,12S)-16-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-8-{[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.0^{1,3}.0^{3,8}.0^{10,12}.0^{14,19}]icosa-14(19),15,17-triene-4,13,20-trione

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.63119326256564

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.527670007845288

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.282902699114738

> <JCHEM_PKA_STRONGEST_BASIC>
8.271415322721962

> <JCHEM_POLAR_SURFACE_AREA>
150.9

> <JCHEM_REFRACTIVITY>
167.81329999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6R,8S,10S,12S)-16-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-8-{[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.0^{1,3}.0^{3,8}.0^{10,12}.0^{14,19}]icosa-14(19),15,17-triene-4,13,20-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93100  0  0  0  0  0  0  0  0999 V2000
   -7.5837    2.5535   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4886    1.6268   -0.4080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2800    1.8956   -0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798    0.7896   -1.2840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1035    0.1899   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    0.3201    0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4718    1.7381    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    2.2602    0.2697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1233    2.6428   -1.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    1.5827   -0.5171 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1350    1.9332   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    3.1189   -1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    1.0039   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -0.3338   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -1.3025   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800   -0.9150   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    0.4124   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9261    0.9236    0.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4365    0.9172    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9219    0.8223    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5625   -0.1628    0.7075 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5735    0.2544   -0.1217 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3893    1.2136   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6040   -0.7297   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573   -0.8396    0.0394 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5392    1.4076   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3261   -1.9749   -1.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1236   -1.8205   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748   -2.4367   -1.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -2.5913    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738   -1.8917    1.4623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4412   -2.5343    2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -1.9148    0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.4994    1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225   -0.1554   -2.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5665   -0.5889   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9117    0.1856   -0.4265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3788    0.2029   -0.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9650   -1.0875   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6513    0.5194    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9131    3.3022   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8872   -1.7163   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916    1.8993   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9047    0.2239    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    1.9671    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4125    1.8148    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562    0.5486    2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9860   -1.0182    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    2.2579   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    1.1507   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2315    1.0679   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5183   -0.1375   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   -1.2540    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3856   -1.3812   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356   -1.1171    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -2.9439   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7076   -2.5336   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9249   -2.1248   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    3.5768   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -2.5931    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -3.6143    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -2.0227    3.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231   -2.5462    3.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5974   -2.7145    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -0.5817    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  2  0
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 13 14  2  0
 14 15  1  0
 15 16  2  0
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 17 18  1  0
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 32 33  1  6
 34 33  1  6
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  6
 38 41  1  0
  4 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 44  2  1  0
 34  6  1  0
 41  6  1  0
 10  8  1  0
 28 13  1  0
 34 32  1  0
 32 10  1  0
 27 18  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  1
  4 52  1  6
  7 53  1  0
  7 54  1  0
  8 55  1  1
 15 56  1  0
 16 57  1  0
 18 58  1  6
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  1
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  1
 26 71  1  0
 26 72  1  0
 26 73  1  0
 29 74  1  0
 37 75  1  0
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 40 80  1  0
 41 81  1  0
 41 82  1  0
 42 83  1  0
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 43 85  1  0
 43 86  1  0
 44 87  1  1
 46 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 47 93  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      -7.584   2.554  -0.933  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.489   1.627  -0.408  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.280   1.896  -0.920  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.480   0.790  -1.284  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.104   0.190  -0.142  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.816   0.320   0.318  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.472   1.738   0.671  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.156   2.260   0.270  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.123   2.643  -1.176  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.270   1.583  -0.517  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.135   1.933  -0.731  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.443   3.119  -1.089  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.260   1.004  -0.565  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.919  -0.334  -0.644  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.895  -1.303  -0.439  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.180  -0.915  -0.164  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.536   0.412  -0.086  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.926   0.924   0.054  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.436   0.917   1.452  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.922   0.822   1.637  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.563  -0.163   0.708  0.00  0.00           C+0
HETATM   22  N   UNK     0       9.573   0.254  -0.122  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.389   1.214  -1.132  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.604  -0.730  -0.415  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.357  -0.840   0.039  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.782  -2.149  -0.579  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.728   0.054  -0.746  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.539   1.408  -0.295  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.867   2.716  -0.220  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.540  -0.717  -0.885  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.326  -1.975  -1.105  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.632   0.178  -0.902  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.601   0.124  -1.907  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.873  -0.328  -0.628  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.124  -1.821  -0.653  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.275  -2.437  -1.722  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.200  -2.591   0.602  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.274  -1.892   1.462  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.441  -2.534   2.799  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.488  -1.915   0.772  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.771  -0.499   1.619  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.223  -0.155  -2.173  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.566  -0.589  -1.627  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.912   0.186  -0.427  0.00  0.00           C+0
HETATM   45  N   UNK     0      -8.379   0.203  -0.259  0.00  0.00           N+0
HETATM   46  C   UNK     0      -8.965  -1.087  -0.483  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.651   0.519   1.153  0.00  0.00           C+0
HETATM   48  H   UNK     0      -7.913   3.302  -0.148  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.106   3.136  -1.730  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.488   2.012  -1.241  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.411   1.894   0.701  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.621   1.205  -1.876  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.267   2.459   0.312  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.541   1.831   1.798  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.857   3.213   0.810  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.604  -2.364  -0.520  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.887  -1.716  -0.022  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.992   1.899  -0.427  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.905   0.224   2.085  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.168   1.967   1.865  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.412   1.815   1.503  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.156   0.549   2.687  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.986  -1.018   1.338  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.630   2.258  -0.756  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.488   1.151  -1.731  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.232   1.068  -1.893  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.518  -0.138  -0.709  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.908  -1.254   0.515  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.386  -1.381  -1.263  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.736  -1.117   0.916  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.036  -2.944  -0.369  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.708  -2.534  -0.034  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.925  -2.125  -1.672  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.458   3.577  -0.295  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.278  -2.593   1.160  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.591  -3.614   0.432  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.888  -2.023   3.627  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.523  -2.546   3.116  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.120  -3.598   2.741  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.597  -2.715   0.230  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.688  -0.582   1.848  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.201   0.079   2.454  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.587  -1.093  -2.208  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.281   0.195  -3.230  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.293  -0.441  -2.481  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.554  -1.701  -1.453  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.555  -0.334   0.492  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.202  -1.891  -0.377  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.473  -1.158  -1.457  0.00  0.00           H+0
HETATM   90  H   UNK     0      -9.756  -1.314   0.278  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.812   1.598   1.261  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.772   0.197   1.766  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.532  -0.051   1.495  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   44   51                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   42   52                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   34   41                                             
CONECT    7    6    8   53   54                                             
CONECT    8    7    9   10   55                                             
CONECT    9    8   10                                                       
CONECT   10    9   11    8   32                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   28                                                  
CONECT   14   13   15   30                                                  
CONECT   15   14   16   56                                                  
CONECT   16   15   17   57                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   19   27   58                                             
CONECT   19   18   20   59   60                                             
CONECT   20   19   21   61   62                                             
CONECT   21   20   22   25   63                                             
CONECT   22   21   23   24                                                  
CONECT   23   22   64   65   66                                             
CONECT   24   22   67   68   69                                             
CONECT   25   21   26   27   70                                             
CONECT   26   25   71   72   73                                             
CONECT   27   25   18                                                       
CONECT   28   17   29   13                                                  
CONECT   29   28   74                                                       
CONECT   30   14   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   10                                             
CONECT   33   32   34                                                       
CONECT   34   33   35    6   32                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   75   76                                             
CONECT   38   37   39   40   41                                             
CONECT   39   38   77   78   79                                             
CONECT   40   38   80                                                       
CONECT   41   38    6   81   82                                             
CONECT   42    4   43   83   84                                             
CONECT   43   42   44   85   86                                             
CONECT   44   43   45    2   87                                             
CONECT   45   44   46   47                                                  
CONECT   46   45   88   89   90                                             
CONECT   47   45   91   92   93                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    4                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   29                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   43                                                            
CONECT   87   44                                                            
CONECT   88   46                                                            
CONECT   89   46                                                            
CONECT   90   46                                                            
CONECT   91   47                                                            
CONECT   92   47                                                            
CONECT   93   47                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  200    0
END

RDKit          3D

93100  0  0  0  0  0  0  0  0999 V2000
   -7.5837    2.5535   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4886    1.6268   -0.4080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2800    1.8956   -0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798    0.7896   -1.2840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1035    0.1899   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    0.3201    0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4718    1.7381    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    2.2602    0.2697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1233    2.6428   -1.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    1.5827   -0.5171 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1350    1.9332   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    3.1189   -1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    1.0039   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -0.3338   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -1.3025   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800   -0.9150   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    0.4124   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9261    0.9236    0.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4365    0.9172    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9219    0.8223    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5625   -0.1628    0.7075 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5735    0.2544   -0.1217 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3893    1.2136   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6040   -0.7297   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573   -0.8396    0.0394 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7823   -2.1490   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5392    1.4076   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4412   -2.5343    2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -1.9148    0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.4994    1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225   -0.1554   -2.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5665   -0.5889   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9117    0.1856   -0.4265 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.9650   -1.0875   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6513    0.5194    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8872   -1.7163   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916    1.8993   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9047    0.2239    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    1.9671    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4125    1.8148    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562    0.5486    2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4879    1.1507   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2315    1.0679   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5183   -0.1375   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   -1.2540    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3856   -1.3812   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356   -1.1171    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -2.9439   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5320   -0.0514    1.4946 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
  6  5  1  6
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 37 76  1  0
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 39 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 41 82  1  0
 42 83  1  0
 42 84  1  0
 43 85  1  0
 43 86  1  0
 44 87  1  1
 46 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 47 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆N₂O₁₀

Average Mass

654.7570 Da

Monoisotopic Mass

654.31525 Da

IUPAC Name

(1S,3R,6R,8S,10S,12S)-16-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-8-{[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.0^{1,3}.0^{3,8}.0^{10,12}.0^{14,19}]icosa-14(19),15,17-triene-4,13,20-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@H](CC[C@@H]1N(C)C)OC12CC3OC33C(=O)C4=C(C=CC([C@H]5CC[C@@H]([C@H](C)O5)N(C)C)=C4O)C(=O)C33OC13C(=O)C[C@](C)(O)C2

InChI Identifier

InChI=1S/C35H46N2O10/c1-17-21(36(4)5)10-12-23(43-17)19-8-9-20-27(28(19)39)30(41)33-25(45-33)15-32(46-26-13-11-22(37(6)7)18(2)44-26)16-31(3,42)14-24(38)34(32)35(33,47-34)29(20)40/h8-9,17-18,21-23,25-26,39,42H,10-16H2,1-7H3/t17-,18-,21-,22-,23+,25?,26-,31-,32?,33?,34?,35?/m0/s1

InChI Key

GNSGHWZQMITMHG-LFWYWDCSSA-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
Streptomyces	NPAtlas	26230704

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	2.36	ALOGPS
logP	1.63	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.28	ChemAxon
pKa (Strongest Basic)	8.27	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	150.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	167.81 m³·mol⁻¹	ChemAxon
Polarizability	70.11 Å³	ChemAxon
Number of Rings	8	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

NPA018622

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

40256519

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588280

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Vicente J, Stewart AK, van Wagoner RM, Elliott E, Bourdelais AJ, Wright JL: Monacyclinones, New Angucyclinone Metabolites Isolated from Streptomyces sp. M7_15 Associated with the Puerto Rican Sponge Scopalina ruetzleri. Mar Drugs. 2015 Jul 29;13(8):4682-700. doi: 10.3390/md13084682. [PubMed:26230704 ]

Showing NP-Card for Monacyclinone F (NP0014510)

MOL for NP0014510 (Monacyclinone F)

3D MOL for NP0014510 (Monacyclinone F)

3D SDF for NP0014510 (Monacyclinone F)

3D-SDF for NP0014510 (Monacyclinone F)

PDB for NP0014510 (Monacyclinone F)

3D PDB for NP0014510 (Monacyclinone F)

SMILES for NP0014510 (Monacyclinone F)

INCHI for NP0014510 (Monacyclinone F)

Structure for NP0014510 (Monacyclinone F)

3D Structure for NP0014510 (Monacyclinone F)