[(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] hexanoate

C27H40O4 — CID 123150728

About [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] hexanoate

[(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] hexanoate (PubChem CID 123150728) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] hexanoate.

Molecular Properties

• Compound Name: [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] hexanoate
• PubChem CID: 123150728
• Molecular Formula: C27H40O4
• Molecular Weight: 428.61 g/mol
• Exact Mass: 428.29
• IUPAC Name: [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] hexanoate
• SMILES: CCCCCC(=O)OC1CC(=O)C=C2CCC3C(CC[C@@]4(C)C3CC[C@H]4C(C)=O)[C@]21C
• InChI: InChI=1S/C27H40O4/c1-5-6-7-8-25(30)31-24-16-19(29)15-18-9-10-20-22-12-11-21(17(2)28)26(22,3)14-13-23(20)27(18,24)4/h15,20-24H,5-14,16H2,1-4H3/t20?,21-,22?,23?,24?,26+,27-/m0/s1
• InChIKey: QRBQVZBJIUCHCA-ZSADFHTOSA-N
• XLogP: 5.83
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.61
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] hexanoate?

The IUPAC name of [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] hexanoate (CID 123150728) is [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] hexanoate.

What is the SMILES notation for [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] hexanoate?

The canonical SMILES for [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] hexanoate is CCCCCC(=O)OC1CC(=O)C=C2CCC3C(CC[C@@]4(C)C3CC[C@H]4C(C)=O)[C@]21C.

What is the InChIKey of [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] hexanoate?

The InChIKey is QRBQVZBJIUCHCA-ZSADFHTOSA-N. The full InChI is InChI=1S/C27H40O4/c1-5-6-7-8-25(30)31-24-16-19(29)15-18-9-10-20-22-12-11-21(17(2)28)26(22,3)14-13-23(20)27(18,24)4/h15,20-24H,5-14,16H2,1-4H3/t20?,21-,22?,23?,24?,26+,27-/m0/s1.

What are the key properties of [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] hexanoate?

[(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] hexanoate has a molecular weight of 428.61 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] hexanoate is sourced from PubChem (CID 123150728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).