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

C29H48O — CID 90845890

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

(3S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylheptan-3-ol (PubChem CID 90845890) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is (3S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylheptan-3-ol.

Molecular Properties

• Compound Name: (3S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylheptan-3-ol
• PubChem CID: 90845890
• Molecular Formula: C29H48O
• Molecular Weight: 412.70 g/mol
• Exact Mass: 412.37
• IUPAC Name: (3S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylheptan-3-ol
• SMILES: CC[C@](O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC=CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C29H48O/c1-7-29(30,20(2)3)19-15-21(4)24-13-14-25-23-12-11-22-10-8-9-17-27(22,5)26(23)16-18-28(24,25)6/h8-10,20-21,23-26,30H,7,11-19H2,1-6H3/t21-,23+,24-,25+,26+,27+,28-,29+/m1/s1
• InChIKey: ZLTDWOCGTKJCOC-CNTABNBGSA-N
• XLogP: 7.94
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.70
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of (3S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylheptan-3-ol (CID 90845890) is (3S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylheptan-3-ol.

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

The canonical SMILES for (3S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylheptan-3-ol is CC[C@](O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC=CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

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

The InChIKey is ZLTDWOCGTKJCOC-CNTABNBGSA-N. The full InChI is InChI=1S/C29H48O/c1-7-29(30,20(2)3)19-15-21(4)24-13-14-25-23-12-11-22-10-8-9-17-27(22,5)26(23)16-18-28(24,25)6/h8-10,20-21,23-26,30H,7,11-19H2,1-6H3/t21-,23+,24-,25+,26+,27+,28-,29+/m1/s1.

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

(3S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylheptan-3-ol has a molecular weight of 412.70 g/mol, XLogP of 7.94, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylheptan-3-ol is sourced from PubChem (CID 90845890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).