(10R,13S,17S)-17-acetyl-1,10,13-trimethyl-11-methylidene-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C23H32O2 — CID 89044750

About (10R,13S,17S)-17-acetyl-1,10,13-trimethyl-11-methylidene-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(10R,13S,17S)-17-acetyl-1,10,13-trimethyl-11-methylidene-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 89044750) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is (10R,13S,17S)-17-acetyl-1,10,13-trimethyl-11-methylidene-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (10R,13S,17S)-17-acetyl-1,10,13-trimethyl-11-methylidene-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 89044750
• Molecular Formula: C23H32O2
• Molecular Weight: 340.51 g/mol
• Exact Mass: 340.24
• IUPAC Name: (10R,13S,17S)-17-acetyl-1,10,13-trimethyl-11-methylidene-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C=C1C[C@@]2(C)C(CC[C@@H]2C(C)=O)C2CCC3=CC(=O)CC(C)[C@]3(C)C12
• InChI: InChI=1S/C23H32O2/c1-13-12-22(4)19(15(3)24)8-9-20(22)18-7-6-16-11-17(25)10-14(2)23(16,5)21(13)18/h11,14,18-21H,1,6-10,12H2,2-5H3/t14?,18?,19-,20?,21?,22-,23+/m1/s1
• InChIKey: LUIGSCYWEDNMKH-SBLZAACBSA-N
• XLogP: 5.14
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	340.51
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
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 (10R,13S,17S)-17-acetyl-1,10,13-trimethyl-11-methylidene-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (10R,13S,17S)-17-acetyl-1,10,13-trimethyl-11-methylidene-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 89044750) is (10R,13S,17S)-17-acetyl-1,10,13-trimethyl-11-methylidene-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (10R,13S,17S)-17-acetyl-1,10,13-trimethyl-11-methylidene-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C=C1C[C@@]2(C)C(CC[C@@H]2C(C)=O)C2CCC3=CC(=O)CC(C)[C@]3(C)C12.

What is the InChIKey of (10R,13S,17S)-17-acetyl-1,10,13-trimethyl-11-methylidene-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is LUIGSCYWEDNMKH-SBLZAACBSA-N. The full InChI is InChI=1S/C23H32O2/c1-13-12-22(4)19(15(3)24)8-9-20(22)18-7-6-16-11-17(25)10-14(2)23(16,5)21(13)18/h11,14,18-21H,1,6-10,12H2,2-5H3/t14?,18?,19-,20?,21?,22-,23+/m1/s1.

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

(10R,13S,17S)-17-acetyl-1,10,13-trimethyl-11-methylidene-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 340.51 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13S,17S)-17-acetyl-1,10,13-trimethyl-11-methylidene-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 89044750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).