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

C24H34O3 — CID 70029386

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

methyl 3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-methylidene-3-oxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate (PubChem CID 70029386) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is methyl 3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-methylidene-3-oxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-methylidene-3-oxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
• PubChem CID: 70029386
• Molecular Formula: C24H34O3
• Molecular Weight: 370.53 g/mol
• Exact Mass: 370.25
• IUPAC Name: methyl 3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-methylidene-3-oxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
• SMILES: C=C1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](CCC(=O)OC)CC[C@H]3[C@H]12
• InChI: InChI=1S/C24H34O3/c1-15-13-17-14-18(25)9-11-24(17,3)20-10-12-23(2)16(6-8-21(26)27-4)5-7-19(23)22(15)20/h14,16,19-20,22H,1,5-13H2,2-4H3/t16-,19+,20+,22+,23-,24+/m1/s1
• InChIKey: VATGSXMZWXQEQJ-JEJCCYHHSA-N
• XLogP: 5.25
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.53
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-methylidene-3-oxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate (CID 70029386) is methyl 3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-methylidene-3-oxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate.

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

The canonical SMILES for methyl 3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-methylidene-3-oxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate is C=C1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](CCC(=O)OC)CC[C@H]3[C@H]12.

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

The InChIKey is VATGSXMZWXQEQJ-JEJCCYHHSA-N. The full InChI is InChI=1S/C24H34O3/c1-15-13-17-14-18(25)9-11-24(17,3)20-10-12-23(2)16(6-8-21(26)27-4)5-7-19(23)22(15)20/h14,16,19-20,22H,1,5-13H2,2-4H3/t16-,19+,20+,22+,23-,24+/m1/s1.

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

methyl 3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-methylidene-3-oxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate has a molecular weight of 370.53 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-methylidene-3-oxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate is sourced from PubChem (CID 70029386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).