[(2S,3R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] benzoate

C35H52O3 — CID 134455185

About [(2S,3R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] benzoate

[(2S,3R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] benzoate (PubChem CID 134455185) has the molecular formula C35H52O3 and a molecular weight of 520.80 g/mol. Its IUPAC name is [(2S,3R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] benzoate
• PubChem CID: 134455185
• Molecular Formula: C35H52O3
• Molecular Weight: 520.80 g/mol
• Exact Mass: 520.39
• IUPAC Name: [(2S,3R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] benzoate
• SMILES: CC(C)CC[C@@H](OC(=O)c1ccccc1)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C35H52O3/c1-23(2)12-17-31(38-32(36)25-10-8-7-9-11-25)24(3)28-15-16-29-27-14-13-26-22-33(4,37)20-21-34(26,5)30(27)18-19-35(28,29)6/h7-11,13,23-24,27-31,37H,12,14-22H2,1-6H3/t24-,27-,28+,29-,30-,31+,33-,34-,35+/m0/s1
• InChIKey: HQPXUVHTBXZDJX-OFNIBFNLSA-N
• XLogP: 8.61
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.80
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] benzoate (CID 134455185) is [(2S,3R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] benzoate.

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

The canonical SMILES for [(2S,3R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] benzoate is CC(C)CC[C@@H](OC(=O)c1ccccc1)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is HQPXUVHTBXZDJX-OFNIBFNLSA-N. The full InChI is InChI=1S/C35H52O3/c1-23(2)12-17-31(38-32(36)25-10-8-7-9-11-25)24(3)28-15-16-29-27-14-13-26-22-33(4,37)20-21-34(26,5)30(27)18-19-35(28,29)6/h7-11,13,23-24,27-31,37H,12,14-22H2,1-6H3/t24-,27-,28+,29-,30-,31+,33-,34-,35+/m0/s1.

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

[(2S,3R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] benzoate has a molecular weight of 520.80 g/mol, XLogP of 8.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] benzoate is sourced from PubChem (CID 134455185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).