(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1-prop-2-enylsulfinylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C25H38OS — CID 69314351

About (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1-prop-2-enylsulfinylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1-prop-2-enylsulfinylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 69314351) has the molecular formula C25H38OS and a molecular weight of 386.65 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1-prop-2-enylsulfinylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1-prop-2-enylsulfinylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 69314351
• Molecular Formula: C25H38OS
• Molecular Weight: 386.65 g/mol
• Exact Mass: 386.26
• IUPAC Name: (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1-prop-2-enylsulfinylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: C=CCS(=O)C(C=C)[C@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C25H38OS/c1-5-17-27(26)23(6-2)22-13-12-20-19-11-10-18-9-7-8-15-24(18,3)21(19)14-16-25(20,22)4/h5-6,10,19-23H,1-2,7-9,11-17H2,3-4H3/t19-,20-,21-,22+,23?,24-,25-,27?/m0/s1
• InChIKey: KJLXLAVGJKKQQJ-PIKNGNMRSA-N
• XLogP: 6.44
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.65
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1-prop-2-enylsulfinylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1-prop-2-enylsulfinylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 69314351) is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1-prop-2-enylsulfinylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1-prop-2-enylsulfinylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1-prop-2-enylsulfinylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is C=CCS(=O)C(C=C)[C@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1-prop-2-enylsulfinylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is KJLXLAVGJKKQQJ-PIKNGNMRSA-N. The full InChI is InChI=1S/C25H38OS/c1-5-17-27(26)23(6-2)22-13-12-20-19-11-10-18-9-7-8-15-24(18,3)21(19)14-16-25(20,22)4/h5-6,10,19-23H,1-2,7-9,11-17H2,3-4H3/t19-,20-,21-,22+,23?,24-,25-,27?/m0/s1.

What are the key properties of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1-prop-2-enylsulfinylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1-prop-2-enylsulfinylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 386.65 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1-prop-2-enylsulfinylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 69314351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).