[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate

C29H42O3 — CID 154095482

About [(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate

[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate (PubChem CID 154095482) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate
• PubChem CID: 154095482
• Molecular Formula: C29H42O3
• Molecular Weight: 438.65 g/mol
• Exact Mass: 438.31
• IUPAC Name: [(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate
• SMILES: CCCCCCCC=CCC(=O)OC1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H42O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h9-10,13,15,20,24-27,30H,3-8,11-12,14,16-19H2,1-2H3/t24-,25-,26+,27?,29+/m1/s1
• InChIKey: TYCYVGRHHWPETF-AFZZLIEPSA-N
• XLogP: 7.47
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.65
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate?

The IUPAC name of [(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate (CID 154095482) is [(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate.

What is the SMILES notation for [(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate?

The canonical SMILES for [(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate is CCCCCCCC=CCC(=O)OC1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C.

What is the InChIKey of [(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate?

The InChIKey is TYCYVGRHHWPETF-AFZZLIEPSA-N. The full InChI is InChI=1S/C29H42O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h9-10,13,15,20,24-27,30H,3-8,11-12,14,16-19H2,1-2H3/t24-,25-,26+,27?,29+/m1/s1.

What are the key properties of [(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate?

[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate has a molecular weight of 438.65 g/mol, XLogP of 7.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate is sourced from PubChem (CID 154095482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).