[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-7,12-diacetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C42H54O6 — CID 124914315

About [(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-7,12-diacetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-7,12-diacetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 124914315) has the molecular formula C42H54O6 and a molecular weight of 654.89 g/mol. Its IUPAC name is [(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-7,12-diacetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-7,12-diacetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 124914315
• Molecular Formula: C42H54O6
• Molecular Weight: 654.89 g/mol
• Exact Mass: 654.39
• IUPAC Name: [(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-7,12-diacetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](OC(C)=O)[C@H]1[C@H]2C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1CC[C@H]2[C@H](C)CC=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H54O6/c1-26(17-18-34(30-13-9-7-10-14-30)31-15-11-8-12-16-31)35-19-20-36-40-37(25-39(42(35,36)6)48-29(4)45)41(5)22-21-33(46-27(2)43)23-32(41)24-38(40)47-28(3)44/h7-16,18,26,32-33,35-40H,17,19-25H2,1-6H3/t26-,32-,33+,35+,36-,37-,38-,39-,40-,41+,42-/m1/s1
• InChIKey: JRCUYUDFELCKIJ-RFGWKVJSSA-N
• XLogP: 8.82
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.89
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-7,12-diacetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 124914315) is [(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-7,12-diacetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

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

The canonical SMILES for [(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-7,12-diacetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](OC(C)=O)[C@H]1[C@H]2C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1CC[C@H]2[C@H](C)CC=C(c1ccccc1)c1ccccc1.

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

The InChIKey is JRCUYUDFELCKIJ-RFGWKVJSSA-N. The full InChI is InChI=1S/C42H54O6/c1-26(17-18-34(30-13-9-7-10-14-30)31-15-11-8-12-16-31)35-19-20-36-40-37(25-39(42(35,36)6)48-29(4)45)41(5)22-21-33(46-27(2)43)23-32(41)24-38(40)47-28(3)44/h7-16,18,26,32-33,35-40H,17,19-25H2,1-6H3/t26-,32-,33+,35+,36-,37-,38-,39-,40-,41+,42-/m1/s1.

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

[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-7,12-diacetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 654.89 g/mol, XLogP of 8.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-7,12-diacetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 124914315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).