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

C25H40O2 — CID 70480797

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

3-[(8R,9S,10S,13S,14S,17R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-2-one (PubChem CID 70480797) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is 3-[(8R,9S,10S,13S,14S,17R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-2-one.

Molecular Properties

• Compound Name: 3-[(8R,9S,10S,13S,14S,17R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-2-one
• PubChem CID: 70480797
• Molecular Formula: C25H40O2
• Molecular Weight: 372.59 g/mol
• Exact Mass: 372.30
• IUPAC Name: 3-[(8R,9S,10S,13S,14S,17R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-2-one
• SMILES: CC(=O)C1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)C(C)=O)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C25H40O2/c1-15(16(2)26)21-8-9-22-20-7-6-19-14-18(17(3)27)10-12-24(19,4)23(20)11-13-25(21,22)5/h15,18-23H,6-14H2,1-5H3/t15?,18?,19?,20-,21+,22-,23-,24-,25+/m0/s1
• InChIKey: NBBWVPGQTDEFQE-RVOPMSOTSA-N
• XLogP: 6.08
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.59
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-[(8R,9S,10S,13S,14S,17R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-2-one (CID 70480797) is 3-[(8R,9S,10S,13S,14S,17R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-2-one.

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

The canonical SMILES for 3-[(8R,9S,10S,13S,14S,17R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-2-one is CC(=O)C1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)C(C)=O)[C@@]4(C)CC[C@@H]32)C1.

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

The InChIKey is NBBWVPGQTDEFQE-RVOPMSOTSA-N. The full InChI is InChI=1S/C25H40O2/c1-15(16(2)26)21-8-9-22-20-7-6-19-14-18(17(3)27)10-12-24(19,4)23(20)11-13-25(21,22)5/h15,18-23H,6-14H2,1-5H3/t15?,18?,19?,20-,21+,22-,23-,24-,25+/m0/s1.

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

3-[(8R,9S,10S,13S,14S,17R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-2-one has a molecular weight of 372.59 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8R,9S,10S,13S,14S,17R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-2-one is sourced from PubChem (CID 70480797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).