(10,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ethyl carbonate

C23H32O4 — CID 2825523

About (10,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ethyl carbonate

(10,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ethyl carbonate (PubChem CID 2825523) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (10,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ethyl carbonate.

Molecular Properties

• Compound Name: (10,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ethyl carbonate
• PubChem CID: 2825523
• Molecular Formula: C23H32O4
• Molecular Weight: 372.51 g/mol
• Exact Mass: 372.23
• IUPAC Name: (10,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ethyl carbonate
• SMILES: C=C1CC2(C)C(=CC1=O)CCC1C2CCC2(C)C(OC(=O)OCC)CCC12
• InChI: InChI=1S/C23H32O4/c1-5-26-21(25)27-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h12,16-18,20H,2,5-11,13H2,1,3-4H3
• InChIKey: NZFZLRHKJCFBJO-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.51
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ethyl carbonate?

The IUPAC name of (10,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ethyl carbonate (CID 2825523) is (10,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ethyl carbonate.

What is the SMILES notation for (10,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ethyl carbonate?

The canonical SMILES for (10,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ethyl carbonate is C=C1CC2(C)C(=CC1=O)CCC1C2CCC2(C)C(OC(=O)OCC)CCC12.

What is the InChIKey of (10,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ethyl carbonate?

The InChIKey is NZFZLRHKJCFBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4/c1-5-26-21(25)27-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h12,16-18,20H,2,5-11,13H2,1,3-4H3.

What are the key properties of (10,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ethyl carbonate?

(10,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ethyl carbonate has a molecular weight of 372.51 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ethyl carbonate is sourced from PubChem (CID 2825523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).