(1S,2R,5R,7R,8R,10R,11S,15S)-14-(benzenesulfonylmethyl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-ene

C27H36O3S — CID 134886892

IUPAC(1S,2R,5R,7R,8R,10R,11S,15S)-14-(benzenesulfonylmethyl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-ene
SMILESCO[C@@H]1C[C@H]2[C@@H]3CC=C(CS(=O)(=O)c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312
InChIInChI=1S/C27H36O3S/c1-25-13-12-23-21(15-24(30-3)27-16-18(27)11-14-26(23,27)2)22(25)10-9-19(25)17-31(28,29)20-7-5-4-6-8-20/h4-9,18,21-24H,10-17H2,1-3H3/t18-,21+,22+,23+,24-,25-,26-,27+/m1/s1
InChIKeyONCRIXWVUIUKAH-CTJNUPIHSA-N
MW440.65 g/mol
LogP5.66
Rot. Bonds4

About (1S,2R,5R,7R,8R,10R,11S,15S)-14-(benzenesulfonylmethyl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-ene

(1S,2R,5R,7R,8R,10R,11S,15S)-14-(benzenesulfonylmethyl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-ene (PubChem CID 134886892) has the molecular formula C27H36O3S and a molecular weight of 440.65 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,10R,11S,15S)-14-(benzenesulfonylmethyl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-ene.

Molecular Properties

Compound Name(1S,2R,5R,7R,8R,10R,11S,15S)-14-(benzenesulfonylmethyl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-ene
PubChem CID134886892
Molecular FormulaC27H36O3S
Molecular Weight440.65 g/mol
Exact Mass440.24
IUPAC Name(1S,2R,5R,7R,8R,10R,11S,15S)-14-(benzenesulfonylmethyl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-ene
SMILESCO[C@@H]1C[C@H]2[C@@H]3CC=C(CS(=O)(=O)c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312
InChIInChI=1S/C27H36O3S/c1-25-13-12-23-21(15-24(30-3)27-16-18(27)11-14-26(23,27)2)22(25)10-9-19(25)17-31(28,29)20-7-5-4-6-8-20/h4-9,18,21-24H,10-17H2,1-3H3/t18-,21+,22+,23+,24-,25-,26-,27+/m1/s1
InChIKeyONCRIXWVUIUKAH-CTJNUPIHSA-N
XLogP5.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,5R,7R,8R,10R,11S,15S)-14-(benzenesulfonylmethyl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-ene with MolForge

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Related Compounds

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[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 11753087
3-Cholestanyl p-toluenesulfonate
CID 21140217
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-fluorobenzenesulfonate
CID 3475502
(3S,5S,8R,9R,10S,13S,14S)-3-[benzenesulfonyl(fluoro)methyl]-13-methyl-17-methylidene-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 89508298
(3R,5S,8R,9R,10S,13S,14S)-3-[benzenesulfonyl(fluoro)methyl]-13-methyl-17-methylidene-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 89508299
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451637
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451653
17-[2-(benzenesulfonyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134451664
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451666
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,5R)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451715
(3S,5S,8R,9S,10S,13S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451732

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,10R,11S,15S)-14-(benzenesulfonylmethyl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-ene?
The IUPAC name of (1S,2R,5R,7R,8R,10R,11S,15S)-14-(benzenesulfonylmethyl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-ene (CID 134886892) is (1S,2R,5R,7R,8R,10R,11S,15S)-14-(benzenesulfonylmethyl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-ene.
What is the SMILES notation for (1S,2R,5R,7R,8R,10R,11S,15S)-14-(benzenesulfonylmethyl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-ene?
The canonical SMILES for (1S,2R,5R,7R,8R,10R,11S,15S)-14-(benzenesulfonylmethyl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-ene is CO[C@@H]1C[C@H]2[C@@H]3CC=C(CS(=O)(=O)c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312.
What is the InChIKey of (1S,2R,5R,7R,8R,10R,11S,15S)-14-(benzenesulfonylmethyl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-ene?
The InChIKey is ONCRIXWVUIUKAH-CTJNUPIHSA-N. The full InChI is InChI=1S/C27H36O3S/c1-25-13-12-23-21(15-24(30-3)27-16-18(27)11-14-26(23,27)2)22(25)10-9-19(25)17-31(28,29)20-7-5-4-6-8-20/h4-9,18,21-24H,10-17H2,1-3H3/t18-,21+,22+,23+,24-,25-,26-,27+/m1/s1.
What are the key properties of (1S,2R,5R,7R,8R,10R,11S,15S)-14-(benzenesulfonylmethyl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-ene?
(1S,2R,5R,7R,8R,10R,11S,15S)-14-(benzenesulfonylmethyl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-ene has a molecular weight of 440.65 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,8R,10R,11S,15S)-14-(benzenesulfonylmethyl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-ene is sourced from PubChem (CID 134886892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).