4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C45H68N2O5 — CID 123607624

IUPAC4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESCC(C)C1CCC2(C(=O)NCCN(CCC(=O)O)C(C)C)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C45H68N2O5/c1-28(2)32-16-22-45(40(52)46-25-27-47(29(3)4)26-19-37(48)49)24-23-43(8)34(38(32)45)14-15-36-42(7)20-17-33(30-10-12-31(13-11-30)39(50)51)41(5,6)35(42)18-21-44(36,43)9/h10-13,17,28-29,32,34-36,38H,14-16,18-27H2,1-9H3,(H,46,52)(H,48,49)(H,50,51)
InChIKeyCWPOZCHNPRIOIJ-UHFFFAOYSA-N
MW717.05 g/mol
LogP9.42
Rot. Bonds11

About 4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 123607624) has the molecular formula C45H68N2O5 and a molecular weight of 717.05 g/mol. Its IUPAC name is 4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
PubChem CID123607624
Molecular FormulaC45H68N2O5
Molecular Weight717.05 g/mol
Exact Mass716.51
IUPAC Name4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESCC(C)C1CCC2(C(=O)NCCN(CCC(=O)O)C(C)C)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C45H68N2O5/c1-28(2)32-16-22-45(40(52)46-25-27-47(29(3)4)26-19-37(48)49)24-23-43(8)34(38(32)45)14-15-36-42(7)20-17-33(30-10-12-31(13-11-30)39(50)51)41(5,6)35(42)18-21-44(36,43)9/h10-13,17,28-29,32,34-36,38H,14-16,18-27H2,1-9H3,(H,46,52)(H,48,49)(H,50,51)
InChIKeyCWPOZCHNPRIOIJ-UHFFFAOYSA-N
XLogP9.42
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.05
LogP ≤ 59.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid with MolForge

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Related Compounds

4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 67775364
4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[3-carboxypropyl(ethyl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 67953634
4-[3a-[2-[carboxymethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 77353300
1-[3-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54763947
4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[2-[3-carboxypropyl(ethyl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 163512468
4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 54760692
2-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-formyloxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-N,N-dimethylethanamine oxide
CID 88530755
4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bS)-3a-(2-carboxyethylcarbamoyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 90325405
4-[3a-(2-carboxyethylcarbamoyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 123721622
4-[(1S,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 134816405
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(3-acetamidopropylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 67779897
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-amino-2-oxoethyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 54765136

Frequently Asked Questions

What is the IUPAC name of 4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The IUPAC name of 4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 123607624) is 4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.
What is the SMILES notation for 4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The canonical SMILES for 4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is CC(C)C1CCC2(C(=O)NCCN(CCC(=O)O)C(C)C)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.
What is the InChIKey of 4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The InChIKey is CWPOZCHNPRIOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68N2O5/c1-28(2)32-16-22-45(40(52)46-25-27-47(29(3)4)26-19-37(48)49)24-23-43(8)34(38(32)45)14-15-36-42(7)20-17-33(30-10-12-31(13-11-30)39(50)51)41(5,6)35(42)18-21-44(36,43)9/h10-13,17,28-29,32,34-36,38H,14-16,18-27H2,1-9H3,(H,46,52)(H,48,49)(H,50,51).
What are the key properties of 4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 717.05 g/mol, XLogP of 9.42, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 123607624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).