(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(3-methylbutylsulfanyl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H44OS — CID 21125902

IUPAC(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(3-methylbutylsulfanyl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCS[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H44OS/c1-17(2)12-15-28-18(3)22-8-9-23-21-7-6-19-16-20(27)10-13-25(19,4)24(21)11-14-26(22,23)5/h6,17-18,20-24,27H,7-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26+/m0/s1
InChIKeyLHCQLAFJKZXZJJ-MJHCCXMASA-N
MW404.70 g/mol
LogP7.09
Rot. Bonds5

About (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(3-methylbutylsulfanyl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(3-methylbutylsulfanyl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 21125902) has the molecular formula C26H44OS and a molecular weight of 404.70 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(3-methylbutylsulfanyl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(3-methylbutylsulfanyl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID21125902
Molecular FormulaC26H44OS
Molecular Weight404.70 g/mol
Exact Mass404.31
IUPAC Name(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(3-methylbutylsulfanyl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCS[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H44OS/c1-17(2)12-15-28-18(3)22-8-9-23-21-7-6-19-16-20(27)10-13-25(19,4)24(21)11-14-26(22,23)5/h6,17-18,20-24,27H,7-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26+/m0/s1
InChIKeyLHCQLAFJKZXZJJ-MJHCCXMASA-N
XLogP7.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.70
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(3-methylbutylsulfanyl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(3-methylbutylsulfanyl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(3-methylbutylsulfanyl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 21125902) is (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(3-methylbutylsulfanyl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(3-methylbutylsulfanyl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(3-methylbutylsulfanyl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)CCS[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(3-methylbutylsulfanyl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is LHCQLAFJKZXZJJ-MJHCCXMASA-N. The full InChI is InChI=1S/C26H44OS/c1-17(2)12-15-28-18(3)22-8-9-23-21-7-6-19-16-20(27)10-13-25(19,4)24(21)11-14-26(22,23)5/h6,17-18,20-24,27H,7-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26+/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(3-methylbutylsulfanyl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(3-methylbutylsulfanyl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 404.70 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(3-methylbutylsulfanyl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 21125902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).