2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(3-chlorophenyl)propanoic acid

C43H64ClNO4 — CID 44563378

IUPAC2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(3-chlorophenyl)propanoic acid
SMILESCC1(C)CC[C@]2(CCCCC(=O)NC(Cc3cccc(Cl)c3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C43H64ClNO4/c1-38(2)21-23-43(18-9-8-13-36(47)45-32(37(48)49)26-28-11-10-12-29(44)25-28)24-22-41(6)30(31(43)27-38)14-15-34-40(5)19-17-35(46)39(3,4)33(40)16-20-42(34,41)7/h10-12,14,25,31-35,46H,8-9,13,15-24,26-27H2,1-7H3,(H,45,47)(H,48,49)/t31-,32?,33-,34+,35-,40-,41+,42+,43+/m0/s1
InChIKeyNNLBBBPQOLHKLK-KYPZWJCESA-N
MW694.44 g/mol
LogP10.17
Rot. Bonds9

About 2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(3-chlorophenyl)propanoic acid

2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(3-chlorophenyl)propanoic acid (PubChem CID 44563378) has the molecular formula C43H64ClNO4 and a molecular weight of 694.44 g/mol. Its IUPAC name is 2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(3-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(3-chlorophenyl)propanoic acid
PubChem CID44563378
Molecular FormulaC43H64ClNO4
Molecular Weight694.44 g/mol
Exact Mass693.45
IUPAC Name2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(3-chlorophenyl)propanoic acid
SMILESCC1(C)CC[C@]2(CCCCC(=O)NC(Cc3cccc(Cl)c3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C43H64ClNO4/c1-38(2)21-23-43(18-9-8-13-36(47)45-32(37(48)49)26-28-11-10-12-29(44)25-28)24-22-41(6)30(31(43)27-38)14-15-34-40(5)19-17-35(46)39(3,4)33(40)16-20-42(34,41)7/h10-12,14,25,31-35,46H,8-9,13,15-24,26-27H2,1-7H3,(H,45,47)(H,48,49)/t31-,32?,33-,34+,35-,40-,41+,42+,43+/m0/s1
InChIKeyNNLBBBPQOLHKLK-KYPZWJCESA-N
XLogP10.17
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.44
LogP ≤ 510.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(3-chlorophenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(3-chlorophenyl)propanoic acid?
The IUPAC name of 2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(3-chlorophenyl)propanoic acid (CID 44563378) is 2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(3-chlorophenyl)propanoic acid.
What is the SMILES notation for 2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(3-chlorophenyl)propanoic acid?
The canonical SMILES for 2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(3-chlorophenyl)propanoic acid is CC1(C)CC[C@]2(CCCCC(=O)NC(Cc3cccc(Cl)c3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of 2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(3-chlorophenyl)propanoic acid?
The InChIKey is NNLBBBPQOLHKLK-KYPZWJCESA-N. The full InChI is InChI=1S/C43H64ClNO4/c1-38(2)21-23-43(18-9-8-13-36(47)45-32(37(48)49)26-28-11-10-12-29(44)25-28)24-22-41(6)30(31(43)27-38)14-15-34-40(5)19-17-35(46)39(3,4)33(40)16-20-42(34,41)7/h10-12,14,25,31-35,46H,8-9,13,15-24,26-27H2,1-7H3,(H,45,47)(H,48,49)/t31-,32?,33-,34+,35-,40-,41+,42+,43+/m0/s1.
What are the key properties of 2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(3-chlorophenyl)propanoic acid?
2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(3-chlorophenyl)propanoic acid has a molecular weight of 694.44 g/mol, XLogP of 10.17, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(3-chlorophenyl)propanoic acid is sourced from PubChem (CID 44563378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).