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

C26H40OS — CID 149432434

IUPAC4-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCSCCC1=CC[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H40OS/c1-24(2,27)16-18-28-17-13-20-9-11-22-21-10-8-19-7-5-6-14-25(19,3)23(21)12-15-26(20,22)4/h8-10,22-23,27H,5-7,11-18H2,1-4H3/t22-,23-,25-,26+/m0/s1
InChIKeyREBKUGNHGCAUJW-NLJWQWLVSA-N
MW400.67 g/mol
LogP7.08
Rot. Bonds6

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

4-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-2-methylbutan-2-ol (PubChem CID 149432434) has the molecular formula C26H40OS and a molecular weight of 400.67 g/mol. Its IUPAC name is 4-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-2-methylbutan-2-ol
PubChem CID149432434
Molecular FormulaC26H40OS
Molecular Weight400.67 g/mol
Exact Mass400.28
IUPAC Name4-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCSCCC1=CC[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H40OS/c1-24(2,27)16-18-28-17-13-20-9-11-22-21-10-8-19-7-5-6-14-25(19,3)23(21)12-15-26(20,22)4/h8-10,22-23,27H,5-7,11-18H2,1-4H3/t22-,23-,25-,26+/m0/s1
InChIKeyREBKUGNHGCAUJW-NLJWQWLVSA-N
XLogP7.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.67
LogP ≤ 57.08
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 4-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-2-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-2-methylbutan-2-ol?
The IUPAC name of 4-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-2-methylbutan-2-ol (CID 149432434) is 4-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-2-methylbutan-2-ol is CC(C)(O)CCSCCC1=CC[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 4-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-2-methylbutan-2-ol?
The InChIKey is REBKUGNHGCAUJW-NLJWQWLVSA-N. The full InChI is InChI=1S/C26H40OS/c1-24(2,27)16-18-28-17-13-20-9-11-22-21-10-8-19-7-5-6-14-25(19,3)23(21)12-15-26(20,22)4/h8-10,22-23,27H,5-7,11-18H2,1-4H3/t22-,23-,25-,26+/m0/s1.
What are the key properties of 4-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-2-methylbutan-2-ol?
4-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-2-methylbutan-2-ol has a molecular weight of 400.67 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-2-methylbutan-2-ol is sourced from PubChem (CID 149432434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).