(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylsulfanylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C25H42OS — CID 70690405

IUPAC(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylsulfanylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCSCCC[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/C25H42OS/c1-17(6-5-15-27-4)21-9-10-22-20-8-7-18-16-19(26)11-13-24(18,2)23(20)12-14-25(21,22)3/h7,17,19-23,26H,5-6,8-16H2,1-4H3/t17-,19+,20+,21-,22+,23+,24+,25-/m1/s1
InChIKeyNETDXJRMXDYWAD-NMQWMWRVSA-N
MW390.68 g/mol
LogP6.71
Rot. Bonds5

About (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylsulfanylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylsulfanylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 70690405) has the molecular formula C25H42OS and a molecular weight of 390.68 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylsulfanylpentan-2-yl]-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,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylsulfanylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID70690405
Molecular FormulaC25H42OS
Molecular Weight390.68 g/mol
Exact Mass390.30
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylsulfanylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCSCCC[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/C25H42OS/c1-17(6-5-15-27-4)21-9-10-22-20-8-7-18-16-19(26)11-13-24(18,2)23(20)12-14-25(21,22)3/h7,17,19-23,26H,5-6,8-16H2,1-4H3/t17-,19+,20+,21-,22+,23+,24+,25-/m1/s1
InChIKeyNETDXJRMXDYWAD-NMQWMWRVSA-N
XLogP6.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.68
LogP ≤ 56.71
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 (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylsulfanylpentan-2-yl]-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,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylsulfanylpentan-2-yl]-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,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylsulfanylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 70690405) is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylsulfanylpentan-2-yl]-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,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylsulfanylpentan-2-yl]-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,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylsulfanylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CSCCC[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,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylsulfanylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is NETDXJRMXDYWAD-NMQWMWRVSA-N. The full InChI is InChI=1S/C25H42OS/c1-17(6-5-15-27-4)21-9-10-22-20-8-7-18-16-19(26)11-13-24(18,2)23(20)12-14-25(21,22)3/h7,17,19-23,26H,5-6,8-16H2,1-4H3/t17-,19+,20+,21-,22+,23+,24+,25-/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylsulfanylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylsulfanylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 390.68 g/mol, XLogP of 6.71, 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,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylsulfanylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 70690405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).