[4-[(8S,9R,10R,13R,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxybutyl] propanoate

C26H40O4 — CID 57055246

About [4-[(8S,9R,10R,13R,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxybutyl] propanoate

[4-[(8S,9R,10R,13R,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxybutyl] propanoate (PubChem CID 57055246) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is [4-[(8S,9R,10R,13R,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxybutyl] propanoate.

Molecular Properties

• Compound Name: [4-[(8S,9R,10R,13R,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxybutyl] propanoate
• PubChem CID: 57055246
• Molecular Formula: C26H40O4
• Molecular Weight: 416.60 g/mol
• Exact Mass: 416.29
• IUPAC Name: [4-[(8S,9R,10R,13R,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxybutyl] propanoate
• SMILES: CCC(=O)OC(O)CCCC1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C26H40O4/c1-4-23(28)30-24(29)7-5-6-17-9-11-21-20-10-8-18-16-19(27)12-14-26(18,3)22(20)13-15-25(17,21)2/h16-17,20-22,24,29H,4-15H2,1-3H3/t17?,20-,21-,22+,24?,25+,26-/m0/s1
• InChIKey: JZTUHQJNBQQRCM-NCGQLPBRSA-N
• XLogP: 5.58
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.60
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(8S,9R,10R,13R,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxybutyl] propanoate?

The IUPAC name of [4-[(8S,9R,10R,13R,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxybutyl] propanoate (CID 57055246) is [4-[(8S,9R,10R,13R,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxybutyl] propanoate.

What is the SMILES notation for [4-[(8S,9R,10R,13R,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxybutyl] propanoate?

The canonical SMILES for [4-[(8S,9R,10R,13R,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxybutyl] propanoate is CCC(=O)OC(O)CCCC1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C.

What is the InChIKey of [4-[(8S,9R,10R,13R,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxybutyl] propanoate?

The InChIKey is JZTUHQJNBQQRCM-NCGQLPBRSA-N. The full InChI is InChI=1S/C26H40O4/c1-4-23(28)30-24(29)7-5-6-17-9-11-21-20-10-8-18-16-19(27)12-14-26(18,3)22(20)13-15-25(17,21)2/h16-17,20-22,24,29H,4-15H2,1-3H3/t17?,20-,21-,22+,24?,25+,26-/m0/s1.

What are the key properties of [4-[(8S,9R,10R,13R,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxybutyl] propanoate?

[4-[(8S,9R,10R,13R,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxybutyl] propanoate has a molecular weight of 416.60 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(8S,9R,10R,13R,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxybutyl] propanoate is sourced from PubChem (CID 57055246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).