17-(3-cyclohexa-1,5-dien-1-ylsulfanylpropyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C27H40OS — CID 142332721

IUPAC17-(3-cyclohexa-1,5-dien-1-ylsulfanylpropyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC12CCC3C4CCC(O)CC4=CCC3C1CCC2CCCSC1=CCCC=C1
InChIInChI=1S/C27H40OS/c1-27-16-15-24-23-13-11-21(28)18-19(23)9-12-25(24)26(27)14-10-20(27)6-5-17-29-22-7-3-2-4-8-22/h3,7-9,20-21,23-26,28H,2,4-6,10-18H2,1H3
InChIKeyBXWXBDJGKVHHKF-UHFFFAOYSA-N
MW412.68 g/mol
LogP7.28
Rot. Bonds5

About 17-(3-cyclohexa-1,5-dien-1-ylsulfanylpropyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

17-(3-cyclohexa-1,5-dien-1-ylsulfanylpropyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 142332721) has the molecular formula C27H40OS and a molecular weight of 412.68 g/mol. Its IUPAC name is 17-(3-cyclohexa-1,5-dien-1-ylsulfanylpropyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name17-(3-cyclohexa-1,5-dien-1-ylsulfanylpropyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID142332721
Molecular FormulaC27H40OS
Molecular Weight412.68 g/mol
Exact Mass412.28
IUPAC Name17-(3-cyclohexa-1,5-dien-1-ylsulfanylpropyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC12CCC3C4CCC(O)CC4=CCC3C1CCC2CCCSC1=CCCC=C1
InChIInChI=1S/C27H40OS/c1-27-16-15-24-23-13-11-21(28)18-19(23)9-12-25(24)26(27)14-10-20(27)6-5-17-29-22-7-3-2-4-8-22/h3,7-9,20-21,23-26,28H,2,4-6,10-18H2,1H3
InChIKeyBXWXBDJGKVHHKF-UHFFFAOYSA-N
XLogP7.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.68
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-(3-cyclohexa-1,5-dien-1-ylsulfanylpropyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 58821028
ethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 142332982
17-(5-ethyl-5-hydroxy-7-methoxyheptyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 142332856
13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 21323187
(3S,10R,13S,17R)-17-(3,3-difluoropentan-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 118133546
(3R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 90996433
(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 71509965
(3S,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 67024849
(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-(2-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166953889
(3R,13S)-3-hydroxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 53477056
17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 142332880
(3S,17S)-17-(5-ethylsulfanylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230521

Frequently Asked Questions

What is the IUPAC name of 17-(3-cyclohexa-1,5-dien-1-ylsulfanylpropyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of 17-(3-cyclohexa-1,5-dien-1-ylsulfanylpropyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 142332721) is 17-(3-cyclohexa-1,5-dien-1-ylsulfanylpropyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 17-(3-cyclohexa-1,5-dien-1-ylsulfanylpropyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 17-(3-cyclohexa-1,5-dien-1-ylsulfanylpropyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC12CCC3C4CCC(O)CC4=CCC3C1CCC2CCCSC1=CCCC=C1.
What is the InChIKey of 17-(3-cyclohexa-1,5-dien-1-ylsulfanylpropyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is BXWXBDJGKVHHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40OS/c1-27-16-15-24-23-13-11-21(28)18-19(23)9-12-25(24)26(27)14-10-20(27)6-5-17-29-22-7-3-2-4-8-22/h3,7-9,20-21,23-26,28H,2,4-6,10-18H2,1H3.
What are the key properties of 17-(3-cyclohexa-1,5-dien-1-ylsulfanylpropyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
17-(3-cyclohexa-1,5-dien-1-ylsulfanylpropyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 412.68 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-cyclohexa-1,5-dien-1-ylsulfanylpropyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 142332721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).