NP-MRD: Showing NP-Card for coscinolactam B (NP0037990)

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Record Information

Version

2.0

Created at

2021-06-20 20:47:28 UTC

Updated at

2021-06-30 00:10:31 UTC

NP-MRD ID

NP0037990

Secondary Accession Numbers

None

Natural Product Identification

Common Name

coscinolactam B

Provided By

JEOL Database JEOL Logo

Description

coscinolactam B is found in Coscinoderma mathews. It was first documented in 2009 (Marino, S. D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122473D          

 77 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 11 12  1  0
 20 19  1  1
 14 12  1  0
 20 21  2  0
  2  9  1  0
 20 22  2  0
  7  6  1  0
 20 23  1  0
  7  9  1  0
 24 25  1  0
 14 15  1  0
 25 26  1  0
 12 24  1  0
 26 27  1  0
 27 36  1  0
  2  1  1  6
 17 16  1  0
  2  3  1  0
 16 15  1  0
 36 31  1  0
 31 29  1  0
 29 28  1  0
 28 27  2  0
  5  4  1  0
 31 32  1  0
  5  6  1  0
 32 33  1  0
  7  8  1  6
 33 35  1  0
 17 24  1  0
 33 34  2  0
 29 30  2  0
  5 45  1  0
  5 46  1  0
  4 43  1  0
  4 44  1  0
  6 47  1  0
  6 48  1  0
  9 52  1  6
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 14 60  1  1
 16 63  1  0
 16 64  1  0
 15 61  1  0
 15 62  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
 24 67  1  1
 13 57  1  0
 13 58  1  0
 13 59  1  0
 18 65  1  0
 23 66  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 36 76  1  0
 36 77  1  0
 28 72  1  0
 32 73  1  0
 32 74  1  0
 35 75  1  0
M  END


  Mrv1652306202122473D          

 77 80  0  0  0  0            999 V2000
    4.7156   -1.8045   -3.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565   -2.5505   -1.9052 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7679   -3.9744   -2.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633   -2.6966   -0.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3257   -1.4047    0.0238 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0326   -0.7606    0.5287 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9604   -0.5116   -0.5693 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5336    0.6399   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282   -1.8278   -1.4140 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8063   -2.8294   -0.6645 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5043   -2.2472   -0.1159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7063   -1.0391    0.8303 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3639   -1.5590    2.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    0.0258    0.0525 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7160    0.6992   -1.0779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6428    1.2247   -0.6406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4221    0.1553    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -0.2803   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    0.2326   -1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031   -0.3931   -1.9551 S   0  0  1  0  0  6  0  0  0  0  0  0
   -5.2399    0.4761   -2.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406   -1.8140   -2.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602   -0.2120   -0.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -0.4528    1.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6735    0.5453    2.4536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0631    0.9261    3.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7461    2.1272    2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911    3.2352    1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    4.1034    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    5.1688    0.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585    3.4694    1.8004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722    3.9707    1.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2222    3.4005    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791    2.2802   -0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0214    4.2409   -0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424    2.1825    2.4015 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4762   -2.4290   -3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -0.8960   -2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -1.5463   -3.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -3.9453   -3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -4.4251   -2.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328   -4.6618   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0185   -3.0862   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   -3.4452   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031   -0.7079   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657   -1.6298    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -1.4206    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    0.1838    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    0.6759   -2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076    0.5801   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    1.6111   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -1.5448   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -3.6257   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612   -3.3261    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -1.9792   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8588   -0.7514    2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879   -2.3588    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -2.0086    2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    0.8232    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    1.5641   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    0.0007   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    1.6080   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    2.0830    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -1.0818    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8250    0.7610   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -1.3127    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    0.0650    3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    1.4313    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    1.1136    4.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    0.0556    2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    3.5046    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7127    5.0605    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4939    3.7047    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2158    3.7953   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807    2.1673    3.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6674    1.3933    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  7 14  1  0  0  0  0
 12 13  1  1  0  0  0
  9 10  1  0  0  0  0
 17 18  2  0  0  0  0
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 14 12  1  0  0  0  0
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  2  9  1  0  0  0  0
 20 22  2  0  0  0  0
  7  6  1  0  0  0  0
 20 23  1  0  0  0  0
  7  9  1  0  0  0  0
 24 25  1  0  0  0  0
 14 15  1  0  0  0  0
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 27 36  1  0  0  0  0
  2  1  1  6  0  0  0
 17 16  1  0  0  0  0
  2  3  1  0  0  0  0
 16 15  1  0  0  0  0
 36 31  1  0  0  0  0
 31 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  2  0  0  0  0
  5  4  1  0  0  0  0
 31 32  1  0  0  0  0
  5  6  1  0  0  0  0
 32 33  1  0  0  0  0
  7  8  1  6  0  0  0
 33 35  1  0  0  0  0
 17 24  1  0  0  0  0
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 29 30  2  0  0  0  0
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 15 62  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
 24 67  1  1  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 18 65  1  0  0  0  0
 23 66  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 28 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 35 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037990

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])N1C(=O)C([H])=C(C([H])([H])C([H])([H])[C@@]2([H])\C(=C(/[H])O[S](=O)(=O)O[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO7S/c1-25(2)11-5-12-27(4)21(25)10-13-26(3)20(19(7-9-22(26)27)17-35-36(32,33)34)8-6-18-14-23(29)28(15-18)16-24(30)31/h14,17,20-22H,5-13,15-16H2,1-4H3,(H,30,31)(H,32,33,34)/b19-17+/t20-,21+,22-,26+,27-/m0/s1

> <INCHI_KEY>
AZCBBPUVYVMRQT-VQFMLTPPSA-N

> <FORMULA>
C27H41NO7S

> <MOLECULAR_WEIGHT>
523.69

> <EXACT_MASS>
523.260373838

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.25375166092624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{2-[(1R,2E,4aR,4bS,8aR,10aS)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-tetradecahydrophenanthren-1-yl]ethyl}-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
2.7317907086744273

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5978396348379937

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3721820968966112

> <JCHEM_PKA_STRONGEST_BASIC>
-0.595763126815008

> <JCHEM_POLAR_SURFACE_AREA>
121.21000000000002

> <JCHEM_REFRACTIVITY>
136.07639999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{2-[(1R,2E,4aR,4bS,8aR,10aS)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5H-pyrrol-1-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
    4.7156   -1.8045   -3.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565   -2.5505   -1.9052 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7679   -3.9744   -2.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633   -2.6966   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3257   -1.4047    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0326   -0.7606    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -0.5116   -0.5693 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5336    0.6399   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282   -1.8278   -1.4140 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8063   -2.8294   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -2.2472   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -1.0391    0.8303 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3639   -1.5590    2.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    0.0258    0.0525 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7160    0.6992   -1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    1.2247   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221    0.1553    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -0.2803   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    0.2326   -1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031   -0.3931   -1.9551 S   0  0  1  0  0  6  0  0  0  0  0  0
   -5.2399    0.4761   -2.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406   -1.8140   -2.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602   -0.2120   -0.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -0.4528    1.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6735    0.5453    2.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    0.9261    3.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461    2.1272    2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911    3.2352    1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    4.1034    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    5.1688    0.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585    3.4694    1.8004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722    3.9707    1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2222    3.4005    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791    2.2802   -0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0214    4.2409   -0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424    2.1825    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762   -2.4290   -3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -0.8960   -2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -1.5463   -3.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -3.9453   -3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -4.4251   -2.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328   -4.6618   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0185   -3.0862   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   -3.4452   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031   -0.7079   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657   -1.6298    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -1.4206    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    0.1838    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    0.6759   -2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076    0.5801   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    1.6111   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -1.5448   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -3.6257   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612   -3.3261    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -1.9792   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -3.0430    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -0.7514    2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879   -2.3588    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -2.0086    2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    0.8232    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    1.5641   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    0.0007   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    1.6080   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    2.0830    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -1.0818    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8250    0.7610   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -1.3127    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    0.0650    3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    1.4313    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    1.1136    4.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    0.0556    2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    3.5046    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7127    5.0605    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4939    3.7047    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2158    3.7953   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807    2.1673    3.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6674    1.3933    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0
  7 14  1  0
 12 13  1  1
  9 10  1  0
 17 18  2  0
 10 11  1  0
 18 19  1  0
 11 12  1  0
 20 19  1  1
 14 12  1  0
 20 21  2  0
  2  9  1  0
 20 22  2  0
  7  6  1  0
 20 23  1  0
  7  9  1  0
 24 25  1  0
 14 15  1  0
 25 26  1  0
 12 24  1  0
 26 27  1  0
 27 36  1  0
  2  1  1  6
 17 16  1  0
  2  3  1  0
 16 15  1  0
 36 31  1  0
 31 29  1  0
 29 28  1  0
 28 27  2  0
  5  4  1  0
 31 32  1  0
  5  6  1  0
 32 33  1  0
  7  8  1  6
 33 35  1  0
 17 24  1  0
 33 34  2  0
 29 30  2  0
  5 45  1  0
  5 46  1  0
  4 43  1  0
  4 44  1  0
  6 47  1  0
  6 48  1  0
  9 52  1  6
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 14 60  1  1
 16 63  1  0
 16 64  1  0
 15 61  1  0
 15 62  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
 24 67  1  1
 13 57  1  0
 13 58  1  0
 13 59  1  0
 18 65  1  0
 23 66  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 36 76  1  0
 36 77  1  0
 28 72  1  0
 32 73  1  0
 32 74  1  0
 35 75  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.716  -1.805  -3.090  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.056  -2.551  -1.905  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.768  -3.974  -2.454  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.063  -2.697  -0.741  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.326  -1.405   0.024  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.033  -0.761   0.529  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.960  -0.512  -0.569  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.534   0.640  -1.453  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.728  -1.828  -1.414  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.806  -2.829  -0.665  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.504  -2.247  -0.116  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.706  -1.039   0.830  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.364  -1.559   2.135  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.574   0.026   0.053  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.716   0.699  -1.078  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.643   1.225  -0.641  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.422   0.155   0.059  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.623  -0.280  -0.353  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.281   0.233  -1.446  0.00  0.00           O+0
HETATM   20  S   UNK     0      -4.703  -0.393  -1.955  0.00  0.00           S+0
HETATM   21  O   UNK     0      -5.240   0.476  -2.980  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.541  -1.814  -2.177  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.660  -0.212  -0.668  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.715  -0.453   1.252  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.674   0.545   2.454  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.063   0.926   3.009  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.746   2.127   2.431  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.191   3.235   1.920  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.286   4.103   1.469  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.141   5.169   0.902  0.00  0.00           O+0
HETATM   31  N   UNK     0      -4.458   3.469   1.800  0.00  0.00           N+0
HETATM   32  C   UNK     0      -5.772   3.971   1.439  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.222   3.401   0.102  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.979   2.280  -0.331  0.00  0.00           O+0
HETATM   35  O   UNK     0      -7.021   4.241  -0.584  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.242   2.183   2.401  0.00  0.00           C+0
HETATM   37  H   UNK     0       5.476  -2.429  -3.575  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.239  -0.896  -2.800  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.975  -1.546  -3.854  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.005  -3.945  -3.240  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.670  -4.425  -2.885  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.433  -4.662  -1.670  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.019  -3.086  -1.117  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.696  -3.445  -0.028  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.903  -0.708  -0.590  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.966  -1.630   0.886  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.664  -1.421   1.306  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.277   0.184   1.032  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.055   0.676  -2.438  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.608   0.580  -1.621  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.393   1.611  -0.963  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.174  -1.545  -2.320  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.502  -3.626  -1.354  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.361  -3.326   0.137  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.128  -1.979  -0.970  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.038  -3.043   0.412  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.859  -0.751   2.684  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.088  -2.359   1.978  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.615  -2.009   2.799  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.829   0.823   0.766  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.243   1.564  -1.493  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.572   0.001  -1.910  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.175   1.608  -1.519  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.497   2.083   0.020  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.164  -1.082   0.137  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.825   0.761  -0.572  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.308  -1.313   1.600  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.156   0.065   3.291  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.077   1.431   2.213  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.961   1.114   4.087  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.726   0.056   2.924  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.156   3.505   1.816  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.713   5.061   1.349  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.494   3.705   2.216  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.216   3.795  -1.436  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.681   2.167   3.403  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.667   1.393   1.776  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    9    1    3                                             
CONECT    3    2   40   41   42                                             
CONECT    4    2    5   43   44                                             
CONECT    5    4    6   45   46                                             
CONECT    6    7    5   47   48                                             
CONECT    7   14    6    9    8                                             
CONECT    8    7   49   50   51                                             
CONECT    9   10    2    7   52                                             
CONECT   10    9   11   53   54                                             
CONECT   11   10   12   55   56                                             
CONECT   12   13   11   14   24                                             
CONECT   13   12   57   58   59                                             
CONECT   14    7   12   15   60                                             
CONECT   15   14   16   61   62                                             
CONECT   16   17   15   63   64                                             
CONECT   17   18   16   24                                                  
CONECT   18   17   19   65                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   66                                                       
CONECT   24   25   12   17   67                                             
CONECT   25   24   26   68   69                                             
CONECT   26   25   27   70   71                                             
CONECT   27   26   36   28                                                  
CONECT   28   29   27   72                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29                                                            
CONECT   31   36   29   32                                                  
CONECT   32   31   33   73   74                                             
CONECT   33   32   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   75                                                       
CONECT   36   27   31   76   77                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   18                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   28                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

RDKit          3D

77 80  0  0  0  0  0  0  0  0999 V2000
    4.7156   -1.8045   -3.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565   -2.5505   -1.9052 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7679   -3.9744   -2.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633   -2.6966   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3257   -1.4047    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0326   -0.7606    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -0.5116   -0.5693 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5336    0.6399   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282   -1.8278   -1.4140 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8063   -2.8294   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -2.2472   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -1.0391    0.8303 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3639   -1.5590    2.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    0.0258    0.0525 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7160    0.6992   -1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    1.2247   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221    0.1553    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -0.2803   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    0.2326   -1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031   -0.3931   -1.9551 S   0  0  1  0  0  6  0  0  0  0  0  0
   -5.2399    0.4761   -2.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406   -1.8140   -2.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602   -0.2120   -0.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -0.4528    1.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6735    0.5453    2.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    0.9261    3.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461    2.1272    2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911    3.2352    1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    4.1034    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    5.1688    0.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585    3.4694    1.8004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722    3.9707    1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2222    3.4005    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791    2.2802   -0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₁NO₇S

Average Mass

523.6900 Da

Monoisotopic Mass

523.26037 Da

IUPAC Name

2-(4-{2-[(1R,2E,4aR,4bS,8aR,10aS)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-tetradecahydrophenanthren-1-yl]ethyl}-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid

Traditional Name

(4-{2-[(1R,2E,4aR,4bS,8aR,10aS)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5H-pyrrol-1-yl)acetic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])N1C(=O)C([H])=C(C([H])([H])C([H])([H])[C@@]2([H])\C(=C(/[H])O[S](=O)(=O)O[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C27H41NO7S/c1-25(2)11-5-12-27(4)21(25)10-13-26(3)20(19(7-9-22(26)27)17-35-36(32,33)34)8-6-18-14-23(29)28(15-18)16-24(30)31/h14,17,20-22H,5-13,15-16H2,1-4H3,(H,30,31)(H,32,33,34)/b19-17+/t20-,21+,22-,26+,27-/m0/s1

InChI Key

AZCBBPUVYVMRQT-VQFMLTPPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Coscinoderma mathews	JEOL database	Marino, S. D., et al, Tetrahedron 65, 2905 (2009)

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	1.51	ALOGPS
logP	2.73	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-0.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	121.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	136.08 m³·mol⁻¹	ChemAxon
Polarizability	56.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Marino, S. D., et al. (2009). Marino, S. D., et al, Tetrahedron 65, 2905 (2009). Tetrahedron.

Showing NP-Card for coscinolactam B (NP0037990)

MOL for NP0037990 (coscinolactam B)

3D MOL for NP0037990 (coscinolactam B)

3D SDF for NP0037990 (coscinolactam B)

3D-SDF for NP0037990 (coscinolactam B)

PDB for NP0037990 (coscinolactam B)

3D PDB for NP0037990 (coscinolactam B)

SMILES for NP0037990 (coscinolactam B)

INCHI for NP0037990 (coscinolactam B)

Structure for NP0037990 (coscinolactam B)

3D Structure for NP0037990 (coscinolactam B)