dimethyl 2-[(2R)-2-[(10R,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate

C27H38O5 — CID 165021737

About dimethyl 2-[(2R)-2-[(10R,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate

dimethyl 2-[(2R)-2-[(10R,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate (PubChem CID 165021737) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is dimethyl 2-[(2R)-2-[(10R,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[(2R)-2-[(10R,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate
• PubChem CID: 165021737
• Molecular Formula: C27H38O5
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.27
• IUPAC Name: dimethyl 2-[(2R)-2-[(10R,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate
• SMILES: COC(=O)C(C[C@@H](C)C1=CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(=O)OC
• InChI: InChI=1S/C27H38O5/c1-16(14-20(24(29)31-4)25(30)32-5)21-8-9-22-19-7-6-17-15-18(28)10-12-26(17,2)23(19)11-13-27(21,22)3/h8,15-16,19-20,22-23H,6-7,9-14H2,1-5H3/t16-,19?,22?,23?,26+,27-/m1/s1
• InChIKey: LGLZYZAPDRTXHX-UNHWHLNKSA-N
• XLogP: 5.04
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2R)-2-[(10R,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate?

The IUPAC name of dimethyl 2-[(2R)-2-[(10R,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate (CID 165021737) is dimethyl 2-[(2R)-2-[(10R,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate.

What is the SMILES notation for dimethyl 2-[(2R)-2-[(10R,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate?

The canonical SMILES for dimethyl 2-[(2R)-2-[(10R,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate is COC(=O)C(C[C@@H](C)C1=CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(=O)OC.

What is the InChIKey of dimethyl 2-[(2R)-2-[(10R,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate?

The InChIKey is LGLZYZAPDRTXHX-UNHWHLNKSA-N. The full InChI is InChI=1S/C27H38O5/c1-16(14-20(24(29)31-4)25(30)32-5)21-8-9-22-19-7-6-17-15-18(28)10-12-26(17,2)23(19)11-13-27(21,22)3/h8,15-16,19-20,22-23H,6-7,9-14H2,1-5H3/t16-,19?,22?,23?,26+,27-/m1/s1.

What are the key properties of dimethyl 2-[(2R)-2-[(10R,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate?

dimethyl 2-[(2R)-2-[(10R,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate has a molecular weight of 442.60 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(2R)-2-[(10R,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate is sourced from PubChem (CID 165021737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).