4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[2-carboxyethyl(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

C44H64N2O5 — CID 54764882

IUPAC4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[2-carboxyethyl(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
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(CC)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C44H64N2O5/c1-9-46(26-19-36(47)48)27-25-45-39(51)44-22-16-31(28(2)3)37(44)33-14-15-35-41(6)20-17-32(29-10-12-30(13-11-29)38(49)50)40(4,5)34(41)18-21-43(35,8)42(33,7)23-24-44/h10-13,17,31,33-35,37H,2,9,14-16,18-27H2,1,3-8H3,(H,45,51)(H,47,48)(H,49,50)/t31-,33+,34-,35+,37+,41-,42+,43+,44-/m0/s1
InChIKeyGSOLBTUGHFVALR-IVTMKUIASA-N
MW701.00 g/mol
LogP8.95
Rot. Bonds11

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[2-carboxyethyl(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

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[2-carboxyethyl(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 (PubChem CID 54764882) has the molecular formula C44H64N2O5 and a molecular weight of 701.00 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[2-carboxyethyl(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.

Molecular Properties

Compound Name4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[2-carboxyethyl(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
PubChem CID54764882
Molecular FormulaC44H64N2O5
Molecular Weight701.00 g/mol
Exact Mass700.48
IUPAC Name4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[2-carboxyethyl(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
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(CC)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C44H64N2O5/c1-9-46(26-19-36(47)48)27-25-45-39(51)44-22-16-31(28(2)3)37(44)33-14-15-35-41(6)20-17-32(29-10-12-30(13-11-29)38(49)50)40(4,5)34(41)18-21-43(35,8)42(33,7)23-24-44/h10-13,17,31,33-35,37H,2,9,14-16,18-27H2,1,3-8H3,(H,45,51)(H,47,48)(H,49,50)/t31-,33+,34-,35+,37+,41-,42+,43+,44-/m0/s1
InChIKeyGSOLBTUGHFVALR-IVTMKUIASA-N
XLogP8.95
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.00
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[2-carboxyethyl(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[2-carboxyethyl(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?
The IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[2-carboxyethyl(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 54764882) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[2-carboxyethyl(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.
What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[2-carboxyethyl(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?
The canonical SMILES for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[2-carboxyethyl(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 is C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(CC)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[2-carboxyethyl(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?
The InChIKey is GSOLBTUGHFVALR-IVTMKUIASA-N. The full InChI is InChI=1S/C44H64N2O5/c1-9-46(26-19-36(47)48)27-25-45-39(51)44-22-16-31(28(2)3)37(44)33-14-15-35-41(6)20-17-32(29-10-12-30(13-11-29)38(49)50)40(4,5)34(41)18-21-43(35,8)42(33,7)23-24-44/h10-13,17,31,33-35,37H,2,9,14-16,18-27H2,1,3-8H3,(H,45,51)(H,47,48)(H,49,50)/t31-,33+,34-,35+,37+,41-,42+,43+,44-/m0/s1.
What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[2-carboxyethyl(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?
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[2-carboxyethyl(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 has a molecular weight of 701.00 g/mol, XLogP of 8.95, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[2-carboxyethyl(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 is sourced from PubChem (CID 54764882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).