1-[2-acetyl-5-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroinden-2-yl]ethanone

C31H36O4 — CID 67159250

About 1-[2-acetyl-5-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroinden-2-yl]ethanone

1-[2-acetyl-5-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroinden-2-yl]ethanone (PubChem CID 67159250) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-[2-acetyl-5-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroinden-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-acetyl-5-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroinden-2-yl]ethanone
• PubChem CID: 67159250
• Molecular Formula: C31H36O4
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.26
• IUPAC Name: 1-[2-acetyl-5-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroinden-2-yl]ethanone
• SMILES: CC(=O)C1(C(C)=O)Cc2ccc([C@@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
• InChI: InChI=1S/C31H36O4/c1-18(32)30(19(2)33)16-21-4-6-23(14-22(21)17-30)31(35)13-11-28-27-8-5-20-15-24(34)7-9-25(20)26(27)10-12-29(28,31)3/h4,6-7,9,14-15,26-28,34-35H,5,8,10-13,16-17H2,1-3H3/t26-,27-,28+,29+,31+/m1/s1
• InChIKey: DLSWVRDRLFHXKU-MZPPDMDNSA-N
• XLogP: 5.40
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-5-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroinden-2-yl]ethanone?

The IUPAC name of 1-[2-acetyl-5-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroinden-2-yl]ethanone (CID 67159250) is 1-[2-acetyl-5-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroinden-2-yl]ethanone.

What is the SMILES notation for 1-[2-acetyl-5-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroinden-2-yl]ethanone?

The canonical SMILES for 1-[2-acetyl-5-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroinden-2-yl]ethanone is CC(=O)C1(C(C)=O)Cc2ccc([C@@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1.

What is the InChIKey of 1-[2-acetyl-5-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroinden-2-yl]ethanone?

The InChIKey is DLSWVRDRLFHXKU-MZPPDMDNSA-N. The full InChI is InChI=1S/C31H36O4/c1-18(32)30(19(2)33)16-21-4-6-23(14-22(21)17-30)31(35)13-11-28-27-8-5-20-15-24(34)7-9-25(20)26(27)10-12-29(28,31)3/h4,6-7,9,14-15,26-28,34-35H,5,8,10-13,16-17H2,1-3H3/t26-,27-,28+,29+,31+/m1/s1.

What are the key properties of 1-[2-acetyl-5-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroinden-2-yl]ethanone?

1-[2-acetyl-5-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroinden-2-yl]ethanone has a molecular weight of 472.63 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-acetyl-5-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroinden-2-yl]ethanone is sourced from PubChem (CID 67159250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).