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

C27H42O — CID 67224877

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

(3S,7S,8R,9S,10R,13S,14S)-17-cyclohexyl-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 67224877) has the molecular formula C27H42O and a molecular weight of 382.63 g/mol. Its IUPAC name is (3S,7S,8R,9S,10R,13S,14S)-17-cyclohexyl-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,7S,8R,9S,10R,13S,14S)-17-cyclohexyl-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 67224877
• Molecular Formula: C27H42O
• Molecular Weight: 382.63 g/mol
• Exact Mass: 382.32
• IUPAC Name: (3S,7S,8R,9S,10R,13S,14S)-17-cyclohexyl-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC1=C(C2CCCCC2)[C@@]2(C)CC[C@H]3[C@@H]([C@H](C)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]2C1
• InChI: InChI=1S/C27H42O/c1-17-14-20-16-21(28)10-12-26(20,3)22-11-13-27(4)23(24(17)22)15-18(2)25(27)19-8-6-5-7-9-19/h14,17,19,21-24,28H,5-13,15-16H2,1-4H3/t17-,21+,22+,23+,24-,26+,27+/m1/s1
• InChIKey: KRRFWBLIJMXJOC-JDHVKNQUSA-N
• XLogP: 7.06
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.63
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
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 (3S,7S,8R,9S,10R,13S,14S)-17-cyclohexyl-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,7S,8R,9S,10R,13S,14S)-17-cyclohexyl-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 67224877) is (3S,7S,8R,9S,10R,13S,14S)-17-cyclohexyl-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,7S,8R,9S,10R,13S,14S)-17-cyclohexyl-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,7S,8R,9S,10R,13S,14S)-17-cyclohexyl-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC1=C(C2CCCCC2)[C@@]2(C)CC[C@H]3[C@@H]([C@H](C)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]2C1.

What is the InChIKey of (3S,7S,8R,9S,10R,13S,14S)-17-cyclohexyl-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is KRRFWBLIJMXJOC-JDHVKNQUSA-N. The full InChI is InChI=1S/C27H42O/c1-17-14-20-16-21(28)10-12-26(20,3)22-11-13-27(4)23(24(17)22)15-18(2)25(27)19-8-6-5-7-9-19/h14,17,19,21-24,28H,5-13,15-16H2,1-4H3/t17-,21+,22+,23+,24-,26+,27+/m1/s1.

What are the key properties of (3S,7S,8R,9S,10R,13S,14S)-17-cyclohexyl-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,7S,8R,9S,10R,13S,14S)-17-cyclohexyl-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 382.63 g/mol, XLogP of 7.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,8R,9S,10R,13S,14S)-17-cyclohexyl-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 67224877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).