(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[3-(methylsulfamoyl)phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C37H53NO4S — CID 54762137

IUPAC(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[3-(methylsulfamoyl)phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6cccc(S(=O)(=O)NC)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H53NO4S/c1-23(2)26-14-19-37(32(39)40)21-20-35(6)28(31(26)37)12-13-30-34(5)17-15-27(33(3,4)29(34)16-18-36(30,35)7)24-10-9-11-25(22-24)43(41,42)38-8/h9-11,15,22,26,28-31,38H,1,12-14,16-21H2,2-8H3,(H,39,40)/t26-,28+,29-,30+,31+,34-,35+,36+,37-/m0/s1
InChIKeyXTVQPZUKCIKKGW-SLLAXXTQSA-N
MW607.90 g/mol
LogP8.33
Rot. Bonds5

About (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[3-(methylsulfamoyl)phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[3-(methylsulfamoyl)phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 54762137) has the molecular formula C37H53NO4S and a molecular weight of 607.90 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[3-(methylsulfamoyl)phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

Compound Name(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[3-(methylsulfamoyl)phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID54762137
Molecular FormulaC37H53NO4S
Molecular Weight607.90 g/mol
Exact Mass607.37
IUPAC Name(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[3-(methylsulfamoyl)phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6cccc(S(=O)(=O)NC)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H53NO4S/c1-23(2)26-14-19-37(32(39)40)21-20-35(6)28(31(26)37)12-13-30-34(5)17-15-27(33(3,4)29(34)16-18-36(30,35)7)24-10-9-11-25(22-24)43(41,42)38-8/h9-11,15,22,26,28-31,38H,1,12-14,16-21H2,2-8H3,(H,39,40)/t26-,28+,29-,30+,31+,34-,35+,36+,37-/m0/s1
InChIKeyXTVQPZUKCIKKGW-SLLAXXTQSA-N
XLogP8.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.90
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[3-(methylsulfamoyl)phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid with MolForge

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Related Compounds

(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
(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
(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-9-(4-methylsulfonylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 54759585
(1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-[(4-methylphenyl)sulfonylhydrazinylidene]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 118719568
4-[10,13-dimethyl-3-(p-tolylsulfonyloxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 498962
(1R,3aR,5aR,5bR,11aR)-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 54613145
Ammonium 5beta-(3alpha-tosyloxymethyl)cholinate
CID 11969949
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 70513249
5a,5b,8,8,11a-Pentamethyl-9-(4-methylsulfonylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 76189271
5a,5b,8,8,11a-Pentamethyl-9-[3-(methylsulfamoyl)phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 76190070
(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylsulfonylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 117906384
7-[6-ethyl-1,5,5-trimethyl-4-[3-(methylsulfamoyl)phenyl]cyclohex-3-en-1-yl]-5a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3a-carboxylic acid
CID 123484855

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[3-(methylsulfamoyl)phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[3-(methylsulfamoyl)phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 54762137) is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[3-(methylsulfamoyl)phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.
What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[3-(methylsulfamoyl)phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[3-(methylsulfamoyl)phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6cccc(S(=O)(=O)NC)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[3-(methylsulfamoyl)phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The InChIKey is XTVQPZUKCIKKGW-SLLAXXTQSA-N. The full InChI is InChI=1S/C37H53NO4S/c1-23(2)26-14-19-37(32(39)40)21-20-35(6)28(31(26)37)12-13-30-34(5)17-15-27(33(3,4)29(34)16-18-36(30,35)7)24-10-9-11-25(22-24)43(41,42)38-8/h9-11,15,22,26,28-31,38H,1,12-14,16-21H2,2-8H3,(H,39,40)/t26-,28+,29-,30+,31+,34-,35+,36+,37-/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[3-(methylsulfamoyl)phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[3-(methylsulfamoyl)phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 607.90 g/mol, XLogP of 8.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[3-(methylsulfamoyl)phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 54762137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).