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

C36H52O9S — CID 156805326

IUPACmethyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C36H52O9S/c1-21-8-11-27(12-9-21)46(40,41)45-26-16-17-35(5)25(18-26)19-31(43-23(3)37)34-29-14-13-28(22(2)10-15-33(39)42-7)36(29,6)32(20-30(34)35)44-24(4)38/h8-9,11-12,22,25-26,28-32,34H,10,13-20H2,1-7H3/t22-,25+,26-,28-,29+,30+,31-,32+,34+,35+,36-/m1/s1
InChIKeySDKNCEOZUPXJGS-HBIQSNBTSA-N
MW660.87 g/mol
LogP6.40
Rot. Bonds9

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

methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 156805326) has the molecular formula C36H52O9S and a molecular weight of 660.87 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID156805326
Molecular FormulaC36H52O9S
Molecular Weight660.87 g/mol
Exact Mass660.33
IUPAC Namemethyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C36H52O9S/c1-21-8-11-27(12-9-21)46(40,41)45-26-16-17-35(5)25(18-26)19-31(43-23(3)37)34-29-14-13-28(22(2)10-15-33(39)42-7)36(29,6)32(20-30(34)35)44-24(4)38/h8-9,11-12,22,25-26,28-32,34H,10,13-20H2,1-7H3/t22-,25+,26-,28-,29+,30+,31-,32+,34+,35+,36-/m1/s1
InChIKeySDKNCEOZUPXJGS-HBIQSNBTSA-N
XLogP6.40
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.87
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 156805326) is methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C.
What is the InChIKey of methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is SDKNCEOZUPXJGS-HBIQSNBTSA-N. The full InChI is InChI=1S/C36H52O9S/c1-21-8-11-27(12-9-21)46(40,41)45-26-16-17-35(5)25(18-26)19-31(43-23(3)37)34-29-14-13-28(22(2)10-15-33(39)42-7)36(29,6)32(20-30(34)35)44-24(4)38/h8-9,11-12,22,25-26,28-32,34H,10,13-20H2,1-7H3/t22-,25+,26-,28-,29+,30+,31-,32+,34+,35+,36-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 660.87 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 156805326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).