4-[(1R,5aS,7aR,11aR,11bS,13aR,13bR)-5a,8,8,11a-tetramethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid

C40H52N2O3S — CID 118297547

IUPAC4-[(1R,5aS,7aR,11aR,11bS,13aR,13bR)-5a,8,8,11a-tetramethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid
SMILESC=C(C)[C@@H]1CCC2(C(=O)Nc3ncc(C)s3)CC[C@@]3(C)C4CC[C@H]5C(C)(C)C(c6ccc(C(=O)O)cc6)=CC[C@]5(C)[C@H]4CC[C@@H]3[C@@H]12
InChIInChI=1S/C40H52N2O3S/c1-23(2)27-16-19-40(35(45)42-36-41-22-24(3)46-36)21-20-38(6)29-14-15-32-37(4,5)28(25-8-10-26(11-9-25)34(43)44)17-18-39(32,7)30(29)12-13-31(38)33(27)40/h8-11,17,22,27,29-33H,1,12-16,18-21H2,2-7H3,(H,43,44)(H,41,42,45)/t27-,29?,30-,31+,32-,33+,38-,39+,40?/m0/s1
InChIKeyFEXUITCOEVQIAG-GYPNUZITSA-N
MW640.93 g/mol
LogP10.05
Rot. Bonds5

About 4-[(1R,5aS,7aR,11aR,11bS,13aR,13bR)-5a,8,8,11a-tetramethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid

4-[(1R,5aS,7aR,11aR,11bS,13aR,13bR)-5a,8,8,11a-tetramethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 118297547) has the molecular formula C40H52N2O3S and a molecular weight of 640.93 g/mol. Its IUPAC name is 4-[(1R,5aS,7aR,11aR,11bS,13aR,13bR)-5a,8,8,11a-tetramethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1R,5aS,7aR,11aR,11bS,13aR,13bR)-5a,8,8,11a-tetramethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid
PubChem CID118297547
Molecular FormulaC40H52N2O3S
Molecular Weight640.93 g/mol
Exact Mass640.37
IUPAC Name4-[(1R,5aS,7aR,11aR,11bS,13aR,13bR)-5a,8,8,11a-tetramethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid
SMILESC=C(C)[C@@H]1CCC2(C(=O)Nc3ncc(C)s3)CC[C@@]3(C)C4CC[C@H]5C(C)(C)C(c6ccc(C(=O)O)cc6)=CC[C@]5(C)[C@H]4CC[C@@H]3[C@@H]12
InChIInChI=1S/C40H52N2O3S/c1-23(2)27-16-19-40(35(45)42-36-41-22-24(3)46-36)21-20-38(6)29-14-15-32-37(4,5)28(25-8-10-26(11-9-25)34(43)44)17-18-39(32,7)30(29)12-13-31(38)33(27)40/h8-11,17,22,27,29-33H,1,12-16,18-21H2,2-7H3,(H,43,44)(H,41,42,45)/t27-,29?,30-,31+,32-,33+,38-,39+,40?/m0/s1
InChIKeyFEXUITCOEVQIAG-GYPNUZITSA-N
XLogP10.05
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.93
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1R,5aS,7aR,11aR,11bS,13aR,13bR)-5a,8,8,11a-tetramethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5aS,7aR,11aR,11bS,13aR,13bR)-5a,8,8,11a-tetramethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid?
The IUPAC name of 4-[(1R,5aS,7aR,11aR,11bS,13aR,13bR)-5a,8,8,11a-tetramethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid (CID 118297547) is 4-[(1R,5aS,7aR,11aR,11bS,13aR,13bR)-5a,8,8,11a-tetramethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid.
What is the SMILES notation for 4-[(1R,5aS,7aR,11aR,11bS,13aR,13bR)-5a,8,8,11a-tetramethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid?
The canonical SMILES for 4-[(1R,5aS,7aR,11aR,11bS,13aR,13bR)-5a,8,8,11a-tetramethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid is C=C(C)[C@@H]1CCC2(C(=O)Nc3ncc(C)s3)CC[C@@]3(C)C4CC[C@H]5C(C)(C)C(c6ccc(C(=O)O)cc6)=CC[C@]5(C)[C@H]4CC[C@@H]3[C@@H]12.
What is the InChIKey of 4-[(1R,5aS,7aR,11aR,11bS,13aR,13bR)-5a,8,8,11a-tetramethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid?
The InChIKey is FEXUITCOEVQIAG-GYPNUZITSA-N. The full InChI is InChI=1S/C40H52N2O3S/c1-23(2)27-16-19-40(35(45)42-36-41-22-24(3)46-36)21-20-38(6)29-14-15-32-37(4,5)28(25-8-10-26(11-9-25)34(43)44)17-18-39(32,7)30(29)12-13-31(38)33(27)40/h8-11,17,22,27,29-33H,1,12-16,18-21H2,2-7H3,(H,43,44)(H,41,42,45)/t27-,29?,30-,31+,32-,33+,38-,39+,40?/m0/s1.
What are the key properties of 4-[(1R,5aS,7aR,11aR,11bS,13aR,13bR)-5a,8,8,11a-tetramethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid?
4-[(1R,5aS,7aR,11aR,11bS,13aR,13bR)-5a,8,8,11a-tetramethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 640.93 g/mol, XLogP of 10.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5aS,7aR,11aR,11bS,13aR,13bR)-5a,8,8,11a-tetramethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 118297547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).