4-[(1S)-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]sulfanyl-2-methylbutan-2-ol

C26H40O2S — CID 154396497

IUPAC4-[(1S)-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]sulfanyl-2-methylbutan-2-ol
SMILESCC(C)(O)CCS[C@H](CO)C1=CC[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H40O2S/c1-24(2,28)15-16-29-23(17-27)22-11-10-20-19-9-8-18-7-5-6-13-25(18,3)21(19)12-14-26(20,22)4/h8-9,11,20-21,23,27-28H,5-7,10,12-17H2,1-4H3/t20-,21-,23+,25-,26-/m0/s1
InChIKeyGWRULDOSENVCJD-AQVPQCTMSA-N
MW416.67 g/mol
LogP6.05
Rot. Bonds6

About 4-[(1S)-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]sulfanyl-2-methylbutan-2-ol

4-[(1S)-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]sulfanyl-2-methylbutan-2-ol (PubChem CID 154396497) has the molecular formula C26H40O2S and a molecular weight of 416.67 g/mol. Its IUPAC name is 4-[(1S)-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]sulfanyl-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[(1S)-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]sulfanyl-2-methylbutan-2-ol
PubChem CID154396497
Molecular FormulaC26H40O2S
Molecular Weight416.67 g/mol
Exact Mass416.27
IUPAC Name4-[(1S)-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]sulfanyl-2-methylbutan-2-ol
SMILESCC(C)(O)CCS[C@H](CO)C1=CC[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H40O2S/c1-24(2,28)15-16-29-23(17-27)22-11-10-20-19-9-8-18-7-5-6-13-25(18,3)21(19)12-14-26(20,22)4/h8-9,11,20-21,23,27-28H,5-7,10,12-17H2,1-4H3/t20-,21-,23+,25-,26-/m0/s1
InChIKeyGWRULDOSENVCJD-AQVPQCTMSA-N
XLogP6.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.67
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(1S)-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]sulfanyl-2-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]sulfanyl-2-methylbutan-2-ol?
The IUPAC name of 4-[(1S)-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]sulfanyl-2-methylbutan-2-ol (CID 154396497) is 4-[(1S)-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]sulfanyl-2-methylbutan-2-ol.
What is the SMILES notation for 4-[(1S)-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]sulfanyl-2-methylbutan-2-ol?
The canonical SMILES for 4-[(1S)-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]sulfanyl-2-methylbutan-2-ol is CC(C)(O)CCS[C@H](CO)C1=CC[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 4-[(1S)-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]sulfanyl-2-methylbutan-2-ol?
The InChIKey is GWRULDOSENVCJD-AQVPQCTMSA-N. The full InChI is InChI=1S/C26H40O2S/c1-24(2,28)15-16-29-23(17-27)22-11-10-20-19-9-8-18-7-5-6-13-25(18,3)21(19)12-14-26(20,22)4/h8-9,11,20-21,23,27-28H,5-7,10,12-17H2,1-4H3/t20-,21-,23+,25-,26-/m0/s1.
What are the key properties of 4-[(1S)-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]sulfanyl-2-methylbutan-2-ol?
4-[(1S)-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]sulfanyl-2-methylbutan-2-ol has a molecular weight of 416.67 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]sulfanyl-2-methylbutan-2-ol is sourced from PubChem (CID 154396497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).