[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(benzoyloxymethoxy)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2,2,2-trichloroethoxy)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl benzoate

C42H53Cl3O9 — CID 101008804

About [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(benzoyloxymethoxy)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2,2,2-trichloroethoxy)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl benzoate

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(benzoyloxymethoxy)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2,2,2-trichloroethoxy)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl benzoate (PubChem CID 101008804) has the molecular formula C42H53Cl3O9 and a molecular weight of 808.24 g/mol. Its IUPAC name is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(benzoyloxymethoxy)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2,2,2-trichloroethoxy)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl benzoate.

Molecular Properties

• Compound Name: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(benzoyloxymethoxy)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2,2,2-trichloroethoxy)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl benzoate
• PubChem CID: 101008804
• Molecular Formula: C42H53Cl3O9
• Molecular Weight: 808.24 g/mol
• Exact Mass: 806.28
• IUPAC Name: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(benzoyloxymethoxy)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2,2,2-trichloroethoxy)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl benzoate
• SMILES: C[C@H](CCC(=O)OCC(Cl)(Cl)Cl)[C@H]1CC[C@H]2[C@@H]3[C@H](OCOC(=O)c4ccccc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OCOC(=O)c3ccccc3)[C@]12C
• InChI: InChI=1S/C42H53Cl3O9/c1-26(14-17-36(47)50-23-42(43,44)45)31-15-16-32-37-33(22-35(41(31,32)3)52-25-54-39(49)28-12-8-5-9-13-28)40(2)19-18-30(46)20-29(40)21-34(37)51-24-53-38(48)27-10-6-4-7-11-27/h4-13,26,29-35,37,46H,14-25H2,1-3H3/t26-,29+,30-,31-,32+,33+,34-,35+,37+,40+,41-/m1/s1
• InChIKey: VKCUFKDKGDZXGN-BCCFDDNVSA-N
• XLogP: 8.96
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.24
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(benzoyloxymethoxy)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2,2,2-trichloroethoxy)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl benzoate?

The IUPAC name of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(benzoyloxymethoxy)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2,2,2-trichloroethoxy)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl benzoate (CID 101008804) is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(benzoyloxymethoxy)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2,2,2-trichloroethoxy)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl benzoate.

What is the SMILES notation for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(benzoyloxymethoxy)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2,2,2-trichloroethoxy)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl benzoate?

The canonical SMILES for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(benzoyloxymethoxy)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2,2,2-trichloroethoxy)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl benzoate is C[C@H](CCC(=O)OCC(Cl)(Cl)Cl)[C@H]1CC[C@H]2[C@@H]3[C@H](OCOC(=O)c4ccccc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OCOC(=O)c3ccccc3)[C@]12C.

What is the InChIKey of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(benzoyloxymethoxy)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2,2,2-trichloroethoxy)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl benzoate?

The InChIKey is VKCUFKDKGDZXGN-BCCFDDNVSA-N. The full InChI is InChI=1S/C42H53Cl3O9/c1-26(14-17-36(47)50-23-42(43,44)45)31-15-16-32-37-33(22-35(41(31,32)3)52-25-54-39(49)28-12-8-5-9-13-28)40(2)19-18-30(46)20-29(40)21-34(37)51-24-53-38(48)27-10-6-4-7-11-27/h4-13,26,29-35,37,46H,14-25H2,1-3H3/t26-,29+,30-,31-,32+,33+,34-,35+,37+,40+,41-/m1/s1.

What are the key properties of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(benzoyloxymethoxy)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2,2,2-trichloroethoxy)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl benzoate?

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(benzoyloxymethoxy)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2,2,2-trichloroethoxy)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl benzoate has a molecular weight of 808.24 g/mol, XLogP of 8.96, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(benzoyloxymethoxy)-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2,2,2-trichloroethoxy)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl benzoate is sourced from PubChem (CID 101008804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).