(3S,6S)-3-ethyl-6-[(3S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one

C28H46O2 — CID 162983209

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

(3S,6S)-3-ethyl-6-[(3S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one (PubChem CID 162983209) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is (3S,6S)-3-ethyl-6-[(3S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one.

Molecular Properties

• Compound Name: (3S,6S)-3-ethyl-6-[(3S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one
• PubChem CID: 162983209
• Molecular Formula: C28H46O2
• Molecular Weight: 414.67 g/mol
• Exact Mass: 414.35
• IUPAC Name: (3S,6S)-3-ethyl-6-[(3S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one
• SMILES: CCC(CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)=O
• InChI: InChI=1S/C28H46O2/c1-6-20(19(3)29)8-7-18(2)24-11-12-25-23-10-9-21-17-22(30)13-15-27(21,4)26(23)14-16-28(24,25)5/h9,18,20,22-26,30H,6-8,10-17H2,1-5H3/t18-,20?,22-,23+,24+,25+,26+,27+,28-/m0/s1
• InChIKey: DMPCQZBAZOKWKU-BKXPMNFLSA-N
• XLogP: 6.96
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.67
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,6S)-3-ethyl-6-[(3S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one (CID 162983209) is (3S,6S)-3-ethyl-6-[(3S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one.

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

The canonical SMILES for (3S,6S)-3-ethyl-6-[(3S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one is CCC(CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)=O.

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

The InChIKey is DMPCQZBAZOKWKU-BKXPMNFLSA-N. The full InChI is InChI=1S/C28H46O2/c1-6-20(19(3)29)8-7-18(2)24-11-12-25-23-10-9-21-17-22(30)13-15-27(21,4)26(23)14-16-28(24,25)5/h9,18,20,22-26,30H,6-8,10-17H2,1-5H3/t18-,20?,22-,23+,24+,25+,26+,27+,28-/m0/s1.

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

(3S,6S)-3-ethyl-6-[(3S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one has a molecular weight of 414.67 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-3-ethyl-6-[(3S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one is sourced from PubChem (CID 162983209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).