(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C30H54O — CID 14213699

About (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 14213699) has the molecular formula C30H54O and a molecular weight of 430.76 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 14213699
• Molecular Formula: C30H54O
• Molecular Weight: 430.76 g/mol
• Exact Mass: 430.42
• IUPAC Name: (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC[C@](C)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C30H54O/c1-8-28(5,20(2)3)16-13-21(4)25-11-12-26-24-10-9-22-19-23(31)14-17-29(22,6)27(24)15-18-30(25,26)7/h20-27,31H,8-19H2,1-7H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30-/m1/s1
• InChIKey: CTGYOZUQCVVJDW-CVZBIGIWSA-N
• XLogP: 8.49
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.76
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 14213699) is (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC[C@](C)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

What is the InChIKey of (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is CTGYOZUQCVVJDW-CVZBIGIWSA-N. The full InChI is InChI=1S/C30H54O/c1-8-28(5,20(2)3)16-13-21(4)25-11-12-26-24-10-9-22-19-23(31)14-17-29(22,6)27(24)15-18-30(25,26)7/h20-27,31H,8-19H2,1-7H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30-/m1/s1.

What are the key properties of (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 430.76 g/mol, XLogP of 8.49, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 14213699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).