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

C41H60N2O3 — CID 54764026

IUPAC4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-amino-2-methylpropyl)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
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)NCC(C)(C)N)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/C41H60N2O3/c1-25(2)28-16-21-41(35(46)43-24-36(3,4)42)23-22-39(8)30(33(28)41)14-15-32-38(7)19-17-29(26-10-12-27(13-11-26)34(44)45)37(5,6)31(38)18-20-40(32,39)9/h10-13,17,28,30-33H,1,14-16,18-24,42H2,2-9H3,(H,43,46)(H,44,45)/t28-,30+,31-,32+,33+,38-,39+,40+,41-/m0/s1
InChIKeyFTTYDULPAWBTOO-KXVYAZENSA-N
MW628.94 g/mol
LogP8.89
Rot. Bonds6

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

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-amino-2-methylpropyl)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 (PubChem CID 54764026) has the molecular formula C41H60N2O3 and a molecular weight of 628.94 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-amino-2-methylpropyl)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.

Molecular Properties

Compound Name4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-amino-2-methylpropyl)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
PubChem CID54764026
Molecular FormulaC41H60N2O3
Molecular Weight628.94 g/mol
Exact Mass628.46
IUPAC Name4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-amino-2-methylpropyl)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
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)NCC(C)(C)N)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/C41H60N2O3/c1-25(2)28-16-21-41(35(46)43-24-36(3,4)42)23-22-39(8)30(33(28)41)14-15-32-38(7)19-17-29(26-10-12-27(13-11-26)34(44)45)37(5,6)31(38)18-20-40(32,39)9/h10-13,17,28,30-33H,1,14-16,18-24,42H2,2-9H3,(H,43,46)(H,44,45)/t28-,30+,31-,32+,33+,38-,39+,40+,41-/m0/s1
InChIKeyFTTYDULPAWBTOO-KXVYAZENSA-N
XLogP8.89
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.94
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-amino-2-methylpropyl)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?
The IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-amino-2-methylpropyl)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 54764026) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-amino-2-methylpropyl)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.
What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-amino-2-methylpropyl)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?
The canonical SMILES for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-amino-2-methylpropyl)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 is C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(C)(C)N)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-amino-2-methylpropyl)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?
The InChIKey is FTTYDULPAWBTOO-KXVYAZENSA-N. The full InChI is InChI=1S/C41H60N2O3/c1-25(2)28-16-21-41(35(46)43-24-36(3,4)42)23-22-39(8)30(33(28)41)14-15-32-38(7)19-17-29(26-10-12-27(13-11-26)34(44)45)37(5,6)31(38)18-20-40(32,39)9/h10-13,17,28,30-33H,1,14-16,18-24,42H2,2-9H3,(H,43,46)(H,44,45)/t28-,30+,31-,32+,33+,38-,39+,40+,41-/m0/s1.
What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-amino-2-methylpropyl)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?
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-amino-2-methylpropyl)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 has a molecular weight of 628.94 g/mol, XLogP of 8.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-amino-2-methylpropyl)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 is sourced from PubChem (CID 54764026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).