[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

C34H48O3 — CID 57145395

About [(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 57145395) has the molecular formula C34H48O3 and a molecular weight of 504.76 g/mol. Its IUPAC name is [(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
• PubChem CID: 57145395
• Molecular Formula: C34H48O3
• Molecular Weight: 504.76 g/mol
• Exact Mass: 504.36
• IUPAC Name: [(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@H](OC(=O)c2ccccc2)CC1CC3
• InChI: InChI=1S/C34H48O3/c1-22(2)10-9-11-23(3)28-16-17-29-27-15-14-25-20-26(37-32(36)24-12-7-6-8-13-24)18-19-33(25,4)31(27)30(35)21-34(28,29)5/h6-8,12-13,22-23,25-26,28-29H,9-11,14-21H2,1-5H3/t23-,25?,26+,28-,29?,33+,34-/m1/s1
• InChIKey: UIYDAIYKHDGEFE-PROYJGOXSA-N
• XLogP: 8.58
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.76
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The IUPAC name of [(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 57145395) is [(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate.

What is the SMILES notation for [(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The canonical SMILES for [(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate is CC(C)CCC[C@@H](C)[C@H]1CCC2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@H](OC(=O)c2ccccc2)CC1CC3.

What is the InChIKey of [(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The InChIKey is UIYDAIYKHDGEFE-PROYJGOXSA-N. The full InChI is InChI=1S/C34H48O3/c1-22(2)10-9-11-23(3)28-16-17-29-27-15-14-25-20-26(37-32(36)24-12-7-6-8-13-24)18-19-33(25,4)31(27)30(35)21-34(28,29)5/h6-8,12-13,22-23,25-26,28-29H,9-11,14-21H2,1-5H3/t23-,25?,26+,28-,29?,33+,34-/m1/s1.

What are the key properties of [(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?

[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 504.76 g/mol, XLogP of 8.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 57145395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).