NP-MRD: Showing NP-Card for (6S)-hydroxy-25-methoxy-29-nor-3,4-seco-cycloart-4(30),23-dien-3-oic acid+ (NP0025387)

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Record Information

Version

1.0

Created at

2021-06-19 17:31:40 UTC

Updated at

2021-06-29 23:50:18 UTC

NP-MRD ID

NP0025387

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6S)-hydroxy-25-methoxy-29-nor-3,4-seco-cycloart-4(30),23-dien-3-oic acid+

Provided By

JEOL Database JEOL Logo

Description

(6S)-hydroxy-25-methoxy-29-nor-3,4-seco-cycloart-4(30),23-dien-3-oic acid+ is found in Antirhea acutata. It was first documented in 2001 (Lee, D., et al.). Based on a literature review very few articles have been published on 6alpha-Hydroxy-25-methoxy-29-nor-3,4-secocycloarta-4(28),23-diene-3-oic acid methyl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119313D          

 85 88  0  0  0  0            999 V2000
   -5.3372   -5.0228   -3.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944   -4.5153   -2.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7836   -2.0573   -2.8655 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
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    3.2600    5.5057    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    6.2603    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    7.1874   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    7.6412   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    8.0522   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    5.0335    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    5.4426   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    4.2201   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    2.0369   -4.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    3.0700   -3.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    0.6851   -4.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    1.9217   -3.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    1.5381   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4992    1.9796   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -4.1952   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108   -3.6791   -3.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -4.0358    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -4.8424    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859   -3.0478    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   -1.9846    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -3.2490    5.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -2.3185    5.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -4.0216    5.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 26  1  0
 13 14  1  0
 11 10  1  0
 11 12  1  6
 10  9  1  0
 26 27  1  1
 11 26  1  0
 14 16  1  0
  4  6  1  0
 14 15  1  0
  6  7  1  0
  4  5  1  0
  8  7  1  0
 16 17  1  0
 17 18  2  0
 29  3  1  0
 18 19  1  0
 26 25  1  0
 19 20  1  0
 25 24  1  0
 19 21  1  0
 24 13  1  0
 19 22  1  1
 13 11  1  0
 29 30  1  1
 29  8  1  0
  2  1  2  3
  3  2  1  0
 30 31  1  0
  3  4  1  0
 31 32  1  0
  7 44  1  6
 32 34  1  0
  8  9  1  1
 32 33  2  0
 29 28  1  0
 34 35  1  0
  8 28  1  0
 22 23  1  0
  3 39  1  1
  4 40  1  6
  6 42  1  0
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 10 47  1  0
 10 48  1  0
  9 45  1  0
  9 46  1  0
 25 72  1  0
 25 73  1  0
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 13 52  1  1
  2 38  1  0
 28 77  1  0
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 14 53  1  6
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 27 74  1  0
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 16 57  1  0
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 31 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
M  END


  Mrv1652306192119313D          

 85 88  0  0  0  0            999 V2000
   -5.3372   -5.0228   -3.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944   -4.5153   -2.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5554   -3.1326   -1.7733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7836   -2.0573   -2.8655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1764   -1.7271   -2.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0368   -0.7694   -2.5323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5267   -0.9978   -2.6515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0521   -2.1138   -1.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9077   -1.7617   -0.7313 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1801   -0.7950   -1.2345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1577   -0.0671   -2.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2527   -0.9951   -3.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    1.3379   -2.7372 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9913    1.4355   -3.1799 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9446    0.7647   -2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485    2.8967   -3.4446 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3686    3.8191   -2.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    4.9457   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899    5.9401   -1.1014 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1696    5.5434    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    7.2746   -1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    6.2101   -0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    5.1611   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    2.0287   -3.7419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7842    1.2446   -3.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6849    0.2990   -2.5193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1428    1.1228   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262   -3.5230   -2.2605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0971   -3.1854   -1.2514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9612   -3.8463    0.1276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5940   -3.0266    1.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2199   -3.5705    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -4.6538    2.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -2.6771    3.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860   -3.1037    4.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478   -4.4790   -4.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236   -6.0335   -3.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084   -5.1560   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856   -2.8081   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686   -2.4031   -3.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6557   -2.5596   -3.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1122   -1.3620   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -0.5616   -4.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2231   -1.9769   -3.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8501   -0.3230   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    0.9908   -2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    2.8832   -3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    3.3101   -4.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660    3.5409   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2600    5.5057    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    6.2603    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    7.1874   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    7.6412   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    8.0522   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    5.0335    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    5.4426   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    4.2201   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    2.0369   -4.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    3.0700   -3.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    0.6851   -4.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    1.9217   -3.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    1.5381   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    0.5289   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    1.9796   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -4.1952   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108   -3.6791   -3.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -4.0358    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -4.8424    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859   -3.0478    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   -1.9846    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -3.2490    5.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -2.3185    5.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -4.0216    5.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 26  1  0  0  0  0
 13 14  1  0  0  0  0
 11 10  1  0  0  0  0
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 10  9  1  0  0  0  0
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  8  7  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 29  3  1  0  0  0  0
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 13 11  1  0  0  0  0
 29 30  1  1  0  0  0
 29  8  1  0  0  0  0
  2  1  2  3  0  0  0
  3  2  1  0  0  0  0
 30 31  1  0  0  0  0
  3  4  1  0  0  0  0
 31 32  1  0  0  0  0
  7 44  1  6  0  0  0
 32 34  1  0  0  0  0
  8  9  1  1  0  0  0
 32 33  2  0  0  0  0
 29 28  1  0  0  0  0
 34 35  1  0  0  0  0
  8 28  1  0  0  0  0
 22 23  1  0  0  0  0
  3 39  1  1  0  0  0
  4 40  1  6  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  9 45  1  0  0  0  0
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 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 13 52  1  1  0  0  0
  2 38  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 14 53  1  6  0  0  0
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 27 74  1  0  0  0  0
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 27 76  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
  5 41  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
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 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
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 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025387

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[C@]3(C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@]1([H])C([H])=C([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O4/c1-9-22-24(32)19-25-29(6)15-12-23(21(2)11-10-14-27(3,4)35-8)28(29,5)17-18-31(25)20-30(22,31)16-13-26(33)34-7/h9-10,14,21-25,32H,1,11-13,15-20H2,2-8H3/b14-10+/t21-,22-,23-,24+,25+,28-,29+,30-,31+/m1/s1

> <INCHI_KEY>
DMOVFWVMOKYNBH-CWVNQKTKSA-N

> <FORMULA>
C31H50O4

> <MOLECULAR_WEIGHT>
486.737

> <EXACT_MASS>
486.37091009

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
58.40792529592862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[(1S,4R,5R,8S,9S,11S,12S,13R)-12-ethenyl-11-hydroxy-5-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoate

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
5.684178408666666

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.73582719491128

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7271915309382692

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
142.6682

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(1S,4R,5R,8S,9S,11S,12S,13R)-12-ethenyl-11-hydroxy-5-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
   -5.3372   -5.0228   -3.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2860   -3.1037    4.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478   -4.4790   -4.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3930   -2.6724   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1078    0.9156   -4.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    1.0957   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501   -0.3230   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    0.9908   -2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    2.8832   -3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    3.3101   -4.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660    3.5409   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    5.2031   -3.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345    4.5616    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600    5.5057    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    6.2603    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    7.1874   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    7.6412   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    8.0522   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    5.0335    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    5.4426   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0571    2.0369   -4.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    3.0700   -3.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    0.6851   -4.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    1.9217   -3.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    1.5381   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    0.5289   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    1.9796   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -4.1952   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108   -3.6791   -3.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -4.0358    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -4.8424    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859   -3.0478    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   -1.9846    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -3.2490    5.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -2.3185    5.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -4.0216    5.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 26  1  0
 13 14  1  0
 11 10  1  0
 11 12  1  6
 10  9  1  0
 26 27  1  1
 11 26  1  0
 14 16  1  0
  4  6  1  0
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  6  7  1  0
  4  5  1  0
  8  7  1  0
 16 17  1  0
 17 18  2  0
 29  3  1  0
 18 19  1  0
 26 25  1  0
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 19 21  1  0
 24 13  1  0
 19 22  1  1
 13 11  1  0
 29 30  1  1
 29  8  1  0
  2  1  2  3
  3  2  1  0
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 31 32  1  0
  7 44  1  6
 32 34  1  0
  8  9  1  1
 32 33  2  0
 29 28  1  0
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  8 28  1  0
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 23 67  1  0
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 23 69  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.337  -5.023  -3.349  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.094  -4.515  -2.133  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.555  -3.133  -1.773  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.784  -2.057  -2.865  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.176  -1.727  -2.949  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.037  -0.769  -2.532  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.527  -0.998  -2.652  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.052  -2.114  -1.692  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.908  -1.762  -0.731  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.180  -0.795  -1.234  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.158  -0.067  -2.540  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.253  -0.995  -3.724  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.502   1.338  -2.737  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.991   1.436  -3.180  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.945   0.765  -2.182  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.449   2.897  -3.445  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.369   3.819  -2.257  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.636   4.946  -2.238  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.490   5.940  -1.101  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.170   5.543   0.219  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.095   7.275  -1.568  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.090   6.210  -0.910  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.676   5.161  -0.333  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.461   2.029  -3.742  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.784   1.245  -3.731  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.685   0.299  -2.519  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.143   1.123  -1.276  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.026  -3.523  -2.260  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.097  -3.185  -1.251  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.961  -3.846   0.128  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.594  -3.027   1.252  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.220  -3.571   2.610  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.693  -4.654   2.820  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.584  -2.677   3.573  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.286  -3.104   4.903  0.00  0.00           C+0
HETATM   36  H   UNK     0      -5.148  -4.479  -4.268  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.724  -6.034  -3.453  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.308  -5.156  -1.278  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.186  -2.808  -0.934  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.469  -2.403  -3.856  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.656  -2.560  -3.108  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.359   0.025  -3.217  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.321  -0.442  -1.525  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.366  -1.371  -3.673  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.343  -1.342   0.182  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.393  -2.672  -0.401  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.384  -0.070  -0.436  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.112  -1.362  -1.343  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.016  -0.562  -4.700  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.329  -1.196  -3.716  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.223  -1.977  -3.680  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.435   1.877  -1.784  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.108   0.916  -4.139  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.756   1.096  -1.156  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.850  -0.323  -2.211  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.989   0.991  -2.425  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.493   2.883  -3.783  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.879   3.310  -4.286  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.966   3.541  -1.393  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.060   5.203  -3.128  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.835   4.562   0.572  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.260   5.506   0.119  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.924   6.260   1.011  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.167   7.187  -1.774  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.598   7.641  -2.475  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.952   8.052  -0.808  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.424   5.034   0.723  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.731   5.443  -0.392  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.544   4.220  -0.872  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.057   2.037  -4.760  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.632   3.070  -3.448  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.886   0.685  -4.669  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.644   1.922  -3.682  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.146   1.538  -1.431  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.191   0.529  -0.362  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.499   1.980  -1.066  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.226  -4.195  -1.964  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.311  -3.679  -3.297  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.907  -4.036   0.360  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.420  -4.842   0.102  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.686  -3.048   1.179  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.265  -1.985   1.193  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.208  -3.249   5.027  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.611  -2.318   5.592  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.832  -4.022   5.143  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    1    3   38                                                  
CONECT    3   29    2    4   39                                             
CONECT    4    6    5    3   40                                             
CONECT    5    4   41                                                       
CONECT    6    4    7   42   43                                             
CONECT    7   26    6    8   44                                             
CONECT    8    7   29    9   28                                             
CONECT    9   10    8   45   46                                             
CONECT   10   11    9   47   48                                             
CONECT   11   10   12   26   13                                             
CONECT   12   11   49   50   51                                             
CONECT   13   14   24   11   52                                             
CONECT   14   13   16   15   53                                             
CONECT   15   14   54   55   56                                             
CONECT   16   14   17   57   58                                             
CONECT   17   16   18   59                                                  
CONECT   18   17   19   60                                                  
CONECT   19   18   20   21   22                                             
CONECT   20   19   61   62   63                                             
CONECT   21   19   64   65   66                                             
CONECT   22   19   23                                                       
CONECT   23   22   67   68   69                                             
CONECT   24   25   13   70   71                                             
CONECT   25   26   24   72   73                                             
CONECT   26    7   27   11   25                                             
CONECT   27   26   74   75   76                                             
CONECT   28   29    8   77   78                                             
CONECT   29    3   30    8   28                                             
CONECT   30   29   31   79   80                                             
CONECT   31   30   32   81   82                                             
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   83   84   85                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

RDKit          3D

85 88  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
6a-Hydroxy-25-methoxy-29-nor-3,4-secocycloarta-4(28),23-diene-3-Oate methyl ester	Generator
6a-Hydroxy-25-methoxy-29-nor-3,4-secocycloarta-4(28),23-diene-3-Oic acid methyl ester	Generator
6alpha-Hydroxy-25-methoxy-29-nor-3,4-secocycloarta-4(28),23-diene-3-Oate methyl ester	Generator
6Α-hydroxy-25-methoxy-29-nor-3,4-secocycloarta-4(28),23-diene-3-Oate methyl ester	Generator
6Α-hydroxy-25-methoxy-29-nor-3,4-secocycloarta-4(28),23-diene-3-Oic acid methyl ester	Generator

Chemical Formula

C₃₁H₅₀O₄

Average Mass

486.7370 Da

Monoisotopic Mass

486.37091 Da

IUPAC Name

methyl 3-[(1S,4R,5R,8S,9S,11S,12S,13R)-12-ethenyl-11-hydroxy-5-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoate

Traditional Name

methyl 3-[(1S,4R,5R,8S,9S,11S,12S,13R)-12-ethenyl-11-hydroxy-5-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[C@]3(C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@]1([H])C([H])=C([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H50O4/c1-9-22-24(32)19-25-29(6)15-12-23(21(2)11-10-14-27(3,4)35-8)28(29,5)17-18-31(25)20-30(22,31)16-13-26(33)34-7/h9-10,14,21-25,32H,1,11-13,15-20H2,2-8H3/b14-10+/t21-,22-,23-,24+,25+,28-,29+,30-,31+/m1/s1

InChI Key

DMOVFWVMOKYNBH-CWVNQKTKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Resinanthus acutatus	JEOL database	Lee, D., et al, Tetrahedron 57, 7107 (2001)

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	6.1	ALOGPS
logP	5.68	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	19.74	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	142.67 m³·mol⁻¹	ChemAxon
Polarizability	58.41 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9298889

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11123760

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee, D., et al. (2001). Lee, D., et al, Tetrahedron 57, 7107 (2001). Tetrahedron.

Showing NP-Card for (6S)-hydroxy-25-methoxy-29-nor-3,4-seco-cycloart-4(30),23-dien-3-oic acid+ (NP0025387)

MOL for NP0025387 ((6S)-hydroxy-25-methoxy-29-nor-3,4-seco-cycloart-4(30),23-dien-3-oic acid+)

3D MOL for NP0025387 ((6S)-hydroxy-25-methoxy-29-nor-3,4-seco-cycloart-4(30),23-dien-3-oic acid+)

3D SDF for NP0025387 ((6S)-hydroxy-25-methoxy-29-nor-3,4-seco-cycloart-4(30),23-dien-3-oic acid+)

3D-SDF for NP0025387 ((6S)-hydroxy-25-methoxy-29-nor-3,4-seco-cycloart-4(30),23-dien-3-oic acid+)

PDB for NP0025387 ((6S)-hydroxy-25-methoxy-29-nor-3,4-seco-cycloart-4(30),23-dien-3-oic acid+)

3D PDB for NP0025387 ((6S)-hydroxy-25-methoxy-29-nor-3,4-seco-cycloart-4(30),23-dien-3-oic acid+)

SMILES for NP0025387 ((6S)-hydroxy-25-methoxy-29-nor-3,4-seco-cycloart-4(30),23-dien-3-oic acid+)

INCHI for NP0025387 ((6S)-hydroxy-25-methoxy-29-nor-3,4-seco-cycloart-4(30),23-dien-3-oic acid+)

Structure for NP0025387 ((6S)-hydroxy-25-methoxy-29-nor-3,4-seco-cycloart-4(30),23-dien-3-oic acid+)

3D Structure for NP0025387 ((6S)-hydroxy-25-methoxy-29-nor-3,4-seco-cycloart-4(30),23-dien-3-oic acid+)