[(1S,3R,8S,9S,10R,13R,14S,17R)-1-benzoyloxy-17-[(2R,5R)-5-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

C48H58O6 — CID 22797553

About [(1S,3R,8S,9S,10R,13R,14S,17R)-1-benzoyloxy-17-[(2R,5R)-5-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

[(1S,3R,8S,9S,10R,13R,14S,17R)-1-benzoyloxy-17-[(2R,5R)-5-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 22797553) has the molecular formula C48H58O6 and a molecular weight of 730.99 g/mol. Its IUPAC name is [(1S,3R,8S,9S,10R,13R,14S,17R)-1-benzoyloxy-17-[(2R,5R)-5-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,3R,8S,9S,10R,13R,14S,17R)-1-benzoyloxy-17-[(2R,5R)-5-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
• PubChem CID: 22797553
• Molecular Formula: C48H58O6
• Molecular Weight: 730.99 g/mol
• Exact Mass: 730.42
• IUPAC Name: [(1S,3R,8S,9S,10R,13R,14S,17R)-1-benzoyloxy-17-[(2R,5R)-5-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
• SMILES: CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)C[C@H](OC(=O)c5ccccc5)[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c1ccccc1
• InChI: InChI=1S/C48H58O6/c1-31(2)42(53-45(50)34-17-11-7-12-18-34)26-21-32(3)39-24-25-40-38-23-22-36-29-37(52-44(49)33-15-9-6-10-16-33)30-43(54-46(51)35-19-13-8-14-20-35)48(36,5)41(38)27-28-47(39,40)4/h6-20,22,31-32,37-43H,21,23-30H2,1-5H3/t32-,37-,38+,39-,40+,41+,42-,43+,47-,48+/m1/s1
• InChIKey: QFPLQEBRLUNRNE-WTSMLCPYSA-N
• XLogP: 10.92
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.99
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,8S,9S,10R,13R,14S,17R)-1-benzoyloxy-17-[(2R,5R)-5-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The IUPAC name of [(1S,3R,8S,9S,10R,13R,14S,17R)-1-benzoyloxy-17-[(2R,5R)-5-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 22797553) is [(1S,3R,8S,9S,10R,13R,14S,17R)-1-benzoyloxy-17-[(2R,5R)-5-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

What is the SMILES notation for [(1S,3R,8S,9S,10R,13R,14S,17R)-1-benzoyloxy-17-[(2R,5R)-5-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The canonical SMILES for [(1S,3R,8S,9S,10R,13R,14S,17R)-1-benzoyloxy-17-[(2R,5R)-5-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)C[C@H](OC(=O)c5ccccc5)[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c1ccccc1.

What is the InChIKey of [(1S,3R,8S,9S,10R,13R,14S,17R)-1-benzoyloxy-17-[(2R,5R)-5-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The InChIKey is QFPLQEBRLUNRNE-WTSMLCPYSA-N. The full InChI is InChI=1S/C48H58O6/c1-31(2)42(53-45(50)34-17-11-7-12-18-34)26-21-32(3)39-24-25-40-38-23-22-36-29-37(52-44(49)33-15-9-6-10-16-33)30-43(54-46(51)35-19-13-8-14-20-35)48(36,5)41(38)27-28-47(39,40)4/h6-20,22,31-32,37-43H,21,23-30H2,1-5H3/t32-,37-,38+,39-,40+,41+,42-,43+,47-,48+/m1/s1.

What are the key properties of [(1S,3R,8S,9S,10R,13R,14S,17R)-1-benzoyloxy-17-[(2R,5R)-5-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

[(1S,3R,8S,9S,10R,13R,14S,17R)-1-benzoyloxy-17-[(2R,5R)-5-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 730.99 g/mol, XLogP of 10.92, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,8S,9S,10R,13R,14S,17R)-1-benzoyloxy-17-[(2R,5R)-5-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 22797553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).