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

C33H52O5 — CID 70585670

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

12-[(8S,9S,10R,13S,14S,17S)-1-ethyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-11-hydroxy-12-oxododecanoic acid (PubChem CID 70585670) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is 12-[(8S,9S,10R,13S,14S,17S)-1-ethyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-11-hydroxy-12-oxododecanoic acid.

Molecular Properties

• Compound Name: 12-[(8S,9S,10R,13S,14S,17S)-1-ethyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-11-hydroxy-12-oxododecanoic acid
• PubChem CID: 70585670
• Molecular Formula: C33H52O5
• Molecular Weight: 528.77 g/mol
• Exact Mass: 528.38
• IUPAC Name: 12-[(8S,9S,10R,13S,14S,17S)-1-ethyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-11-hydroxy-12-oxododecanoic acid
• SMILES: CCC1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@H](C(=O)C(O)CCCCCCCCCC(=O)O)[C@@]4(C)CC[C@@H]3[C@]21C
• InChI: InChI=1S/C33H52O5/c1-4-22-20-24(34)21-23-14-15-25-26-16-17-28(32(26,2)19-18-27(25)33(22,23)3)31(38)29(35)12-10-8-6-5-7-9-11-13-30(36)37/h21-22,25-29,35H,4-20H2,1-3H3,(H,36,37)/t22?,25-,26-,27-,28+,29?,32-,33-/m0/s1
• InChIKey: BYGWZLVPSAVTJE-OEMLGABFSA-N
• XLogP: 7.30
• TPSA: 91.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.77
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
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 12-[(8S,9S,10R,13S,14S,17S)-1-ethyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-11-hydroxy-12-oxododecanoic acid?

The IUPAC name of 12-[(8S,9S,10R,13S,14S,17S)-1-ethyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-11-hydroxy-12-oxododecanoic acid (CID 70585670) is 12-[(8S,9S,10R,13S,14S,17S)-1-ethyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-11-hydroxy-12-oxododecanoic acid.

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

The canonical SMILES for 12-[(8S,9S,10R,13S,14S,17S)-1-ethyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-11-hydroxy-12-oxododecanoic acid is CCC1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@H](C(=O)C(O)CCCCCCCCCC(=O)O)[C@@]4(C)CC[C@@H]3[C@]21C.

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

The InChIKey is BYGWZLVPSAVTJE-OEMLGABFSA-N. The full InChI is InChI=1S/C33H52O5/c1-4-22-20-24(34)21-23-14-15-25-26-16-17-28(32(26,2)19-18-27(25)33(22,23)3)31(38)29(35)12-10-8-6-5-7-9-11-13-30(36)37/h21-22,25-29,35H,4-20H2,1-3H3,(H,36,37)/t22?,25-,26-,27-,28+,29?,32-,33-/m0/s1.

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

12-[(8S,9S,10R,13S,14S,17S)-1-ethyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-11-hydroxy-12-oxododecanoic acid has a molecular weight of 528.77 g/mol, XLogP of 7.30, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(8S,9S,10R,13S,14S,17S)-1-ethyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-11-hydroxy-12-oxododecanoic acid is sourced from PubChem (CID 70585670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).