methyl (4R)-4-[(3R,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis-(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

C39H54O8S2 — CID 54398752

IUPACmethyl (4R)-4-[(3R,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis-(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]3C[C@H](OS(=O)(=O)c4ccc(C)cc4)C4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H54O8S2/c1-25-7-12-29(13-8-25)48(41,42)46-28-19-21-39(5)34-20-22-38(4)32(27(3)11-18-37(40)45-6)16-17-33(38)31(34)24-36(35(39)23-28)47-49(43,44)30-14-9-26(2)10-15-30/h7-10,12-15,27-28,31-36H,11,16-24H2,1-6H3/t27-,28-,31+,32-,33+,34+,35?,36+,38-,39-/m1/s1
InChIKeyVLWUGOWENZPUIF-DYSSPOPJSA-N
MW714.99 g/mol
LogP8.01
Rot. Bonds10

About methyl (4R)-4-[(3R,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis-(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,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis-(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 54398752) has the molecular formula C39H54O8S2 and a molecular weight of 714.99 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis-(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,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis-(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 CID54398752
Molecular FormulaC39H54O8S2
Molecular Weight714.99 g/mol
Exact Mass714.33
IUPAC Namemethyl (4R)-4-[(3R,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis-(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]3C[C@H](OS(=O)(=O)c4ccc(C)cc4)C4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H54O8S2/c1-25-7-12-29(13-8-25)48(41,42)46-28-19-21-39(5)34-20-22-38(4)32(27(3)11-18-37(40)45-6)16-17-33(38)31(34)24-36(35(39)23-28)47-49(43,44)30-14-9-26(2)10-15-30/h7-10,12-15,27-28,31-36H,11,16-24H2,1-6H3/t27-,28-,31+,32-,33+,34+,35?,36+,38-,39-/m1/s1
InChIKeyVLWUGOWENZPUIF-DYSSPOPJSA-N
XLogP8.01
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.99
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(3R,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis-(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

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Related Compounds

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(benzenesulfonylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] N-(benzenesulfonyl)carbamate
CID 44479967
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 44480218
Androsterone tosylate
CID 14056196
methyl (1R,5R,7R,9R,10S,13R)-9-methyl-14-methylidene-7-(4-methylphenyl)sulfonyloxy-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 44420759
2-(4-sulfamoylphenyl)ethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 76322242
(R)-4-((3R,5R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 76322273
2-(4-sulfamoylphenyl)ethyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 76325901
2-(4-sulfamoylphenyl)ethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 76329452
2-(4-sulfamoylphenyl)ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 76336721
ethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 134138293
2-[2-[2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyethoxy]ethoxy]ethyl-triphenylphosphanium;4-methylbenzenesulfonate
CID 145994149
[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 14056197

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis-(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,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis-(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 54398752) is methyl (4R)-4-[(3R,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis-(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,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis-(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,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis-(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]3C[C@H](OS(=O)(=O)c4ccc(C)cc4)C4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (4R)-4-[(3R,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis-(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 VLWUGOWENZPUIF-DYSSPOPJSA-N. The full InChI is InChI=1S/C39H54O8S2/c1-25-7-12-29(13-8-25)48(41,42)46-28-19-21-39(5)34-20-22-38(4)32(27(3)11-18-37(40)45-6)16-17-33(38)31(34)24-36(35(39)23-28)47-49(43,44)30-14-9-26(2)10-15-30/h7-10,12-15,27-28,31-36H,11,16-24H2,1-6H3/t27-,28-,31+,32-,33+,34+,35?,36+,38-,39-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis-(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,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis-(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 714.99 g/mol, XLogP of 8.01, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis-(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 54398752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).