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

C29H40O3 — CID 166170884

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

[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate (PubChem CID 166170884) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is [(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate.

Molecular Properties

• Compound Name: [(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate
• PubChem CID: 166170884
• Molecular Formula: C29H40O3
• Molecular Weight: 436.64 g/mol
• Exact Mass: 436.30
• IUPAC Name: [(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate
• SMILES: C[C@H](OC(=O)c1ccccc1)C1CCC2C3CC=C4C[C@@](C)(O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C29H40O3/c1-19(32-26(30)20-8-6-5-7-9-20)23-12-13-24-22-11-10-21-18-27(2,31)16-17-28(21,3)25(22)14-15-29(23,24)4/h5-10,19,22-25,31H,11-18H2,1-4H3/t19-,22?,23?,24?,25?,27-,28?,29?/m0/s1
• InChIKey: ZOOUPKHXFIPMMF-PCAWHDPLSA-N
• XLogP: 6.56
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.64
LogP ≤ 5	6.56
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 [(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate?

The IUPAC name of [(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate (CID 166170884) is [(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate.

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

The canonical SMILES for [(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate is C[C@H](OC(=O)c1ccccc1)C1CCC2C3CC=C4C[C@@](C)(O)CCC4(C)C3CCC21C.

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

The InChIKey is ZOOUPKHXFIPMMF-PCAWHDPLSA-N. The full InChI is InChI=1S/C29H40O3/c1-19(32-26(30)20-8-6-5-7-9-20)23-12-13-24-22-11-10-21-18-27(2,31)16-17-28(21,3)25(22)14-15-29(23,24)4/h5-10,19,22-25,31H,11-18H2,1-4H3/t19-,22?,23?,24?,25?,27-,28?,29?/m0/s1.

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

[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate has a molecular weight of 436.64 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate is sourced from PubChem (CID 166170884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).