(3S,8S,9S,10R,13S,14R,16S,17S)-10,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C27H46O — CID 145328666

About (3S,8S,9S,10R,13S,14R,16S,17S)-10,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13S,14R,16S,17S)-10,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 145328666) has the molecular formula C27H46O and a molecular weight of 386.66 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14R,16S,17S)-10,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13S,14R,16S,17S)-10,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 145328666
• Molecular Formula: C27H46O
• Molecular Weight: 386.66 g/mol
• Exact Mass: 386.35
• IUPAC Name: (3S,8S,9S,10R,13S,14R,16S,17S)-10,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)CCC[C@@H](C)[C@@H]1[C@H]2CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2C[C@@H]1C
• InChI: InChI=1S/C27H46O/c1-17(2)7-6-8-18(3)26-19(4)15-24-22-10-9-20-16-21(28)13-14-27(20,5)25(22)12-11-23(24)26/h9,17-19,21-26,28H,6-8,10-16H2,1-5H3/t18-,19+,21+,22+,23+,24+,25+,26+,27+/m1/s1
• InChIKey: CFCAJZKZEXUTQE-FAHSCIPSSA-N
• XLogP: 7.24
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.66
LogP ≤ 5	7.24
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,8S,9S,10R,13S,14R,16S,17S)-10,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9S,10R,13S,14R,16S,17S)-10,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 145328666) is (3S,8S,9S,10R,13S,14R,16S,17S)-10,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8S,9S,10R,13S,14R,16S,17S)-10,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC(C)CCC[C@@H](C)[C@@H]1[C@H]2CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2C[C@@H]1C.

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

The InChIKey is CFCAJZKZEXUTQE-FAHSCIPSSA-N. The full InChI is InChI=1S/C27H46O/c1-17(2)7-6-8-18(3)26-19(4)15-24-22-10-9-20-16-21(28)13-14-27(20,5)25(22)12-11-23(24)26/h9,17-19,21-26,28H,6-8,10-16H2,1-5H3/t18-,19+,21+,22+,23+,24+,25+,26+,27+/m1/s1.

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

(3S,8S,9S,10R,13S,14R,16S,17S)-10,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 386.66 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13S,14R,16S,17S)-10,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 145328666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).