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

C21H30O4 — CID 99572516

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

(3R,8S,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one (PubChem CID 99572516) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (3R,8S,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

• Compound Name: (3R,8S,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one
• PubChem CID: 99572516
• Molecular Formula: C21H30O4
• Molecular Weight: 346.47 g/mol
• Exact Mass: 346.21
• IUPAC Name: (3R,8S,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one
• SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
• InChI: InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h4,14-16,18,23,25H,5-11H2,1-3H3/t14-,15+,16+,18-,19+,20+,21+/m1/s1
• InChIKey: WZLPMEFLVNRRPZ-IRZSNYKVSA-N
• XLogP: 2.81
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.47
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,8S,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one (CID 99572516) is (3R,8S,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one.

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

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

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

The InChIKey is WZLPMEFLVNRRPZ-IRZSNYKVSA-N. The full InChI is InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h4,14-16,18,23,25H,5-11H2,1-3H3/t14-,15+,16+,18-,19+,20+,21+/m1/s1.

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

(3R,8S,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one has a molecular weight of 346.47 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8S,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 99572516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).