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

C32H52O3 — CID 145026261

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

[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] tridecanoate (PubChem CID 145026261) has the molecular formula C32H52O3 and a molecular weight of 484.77 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] tridecanoate.

Molecular Properties

• Compound Name: [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] tridecanoate
• PubChem CID: 145026261
• Molecular Formula: C32H52O3
• Molecular Weight: 484.77 g/mol
• Exact Mass: 484.39
• IUPAC Name: [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] tridecanoate
• SMILES: CCCCCCCCCCCCC(=O)OC1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C32H52O3/c1-4-5-6-7-8-9-10-11-12-13-14-30(34)35-29-18-17-27-26-16-15-24-23-25(33)19-21-31(24,2)28(26)20-22-32(27,29)3/h23,26-29H,4-22H2,1-3H3/t26-,27-,28-,29?,31-,32-/m0/s1
• InChIKey: MOFKIKISDIQWLD-MRKMSARGSA-N
• XLogP: 8.74
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.77
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] tridecanoate (CID 145026261) is [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] tridecanoate.

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

The canonical SMILES for [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] tridecanoate is CCCCCCCCCCCCC(=O)OC1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is MOFKIKISDIQWLD-MRKMSARGSA-N. The full InChI is InChI=1S/C32H52O3/c1-4-5-6-7-8-9-10-11-12-13-14-30(34)35-29-18-17-27-26-16-15-24-23-25(33)19-21-31(24,2)28(26)20-22-32(27,29)3/h23,26-29H,4-22H2,1-3H3/t26-,27-,28-,29?,31-,32-/m0/s1.

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

[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] tridecanoate has a molecular weight of 484.77 g/mol, XLogP of 8.74, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] tridecanoate is sourced from PubChem (CID 145026261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).