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-(4-fluorophenyl)propanoic acid

C43H64FNO4 — CID 44563380

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-(4-fluorophenyl)propanoic acid
SMILESCC1(C)CC[C@]2(CCCCC(=O)NC(Cc3ccc(F)cc3)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/C43H64FNO4/c1-38(2)22-24-43(19-9-8-10-36(47)45-32(37(48)49)26-28-11-13-29(44)14-12-28)25-23-41(6)30(31(43)27-38)15-16-34-40(5)20-18-35(46)39(3,4)33(40)17-21-42(34,41)7/h11-15,31-35,46H,8-10,16-27H2,1-7H3,(H,45,47)(H,48,49)/t31-,32?,33-,34+,35-,40-,41+,42+,43+/m0/s1
InChIKeyZVCURODSPLSDBE-KYPZWJCESA-N
MW677.99 g/mol
LogP9.66
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-(4-fluorophenyl)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-(4-fluorophenyl)propanoic acid (PubChem CID 44563380) has the molecular formula C43H64FNO4 and a molecular weight of 677.99 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-(4-fluorophenyl)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-(4-fluorophenyl)propanoic acid
PubChem CID44563380
Molecular FormulaC43H64FNO4
Molecular Weight677.99 g/mol
Exact Mass677.48
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-(4-fluorophenyl)propanoic acid
SMILESCC1(C)CC[C@]2(CCCCC(=O)NC(Cc3ccc(F)cc3)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/C43H64FNO4/c1-38(2)22-24-43(19-9-8-10-36(47)45-32(37(48)49)26-28-11-13-29(44)14-12-28)25-23-41(6)30(31(43)27-38)15-16-34-40(5)20-18-35(46)39(3,4)33(40)17-21-42(34,41)7/h11-15,31-35,46H,8-10,16-27H2,1-7H3,(H,45,47)(H,48,49)/t31-,32?,33-,34+,35-,40-,41+,42+,43+/m0/s1
InChIKeyZVCURODSPLSDBE-KYPZWJCESA-N
XLogP9.66
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.99
LogP ≤ 59.66
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-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)propanoic acid (CID 44563380) 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-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)propanoic acid is CC1(C)CC[C@]2(CCCCC(=O)NC(Cc3ccc(F)cc3)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-(4-fluorophenyl)propanoic acid?
The InChIKey is ZVCURODSPLSDBE-KYPZWJCESA-N. The full InChI is InChI=1S/C43H64FNO4/c1-38(2)22-24-43(19-9-8-10-36(47)45-32(37(48)49)26-28-11-13-29(44)14-12-28)25-23-41(6)30(31(43)27-38)15-16-34-40(5)20-18-35(46)39(3,4)33(40)17-21-42(34,41)7/h11-15,31-35,46H,8-10,16-27H2,1-7H3,(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-(4-fluorophenyl)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-(4-fluorophenyl)propanoic acid has a molecular weight of 677.99 g/mol, XLogP of 9.66, 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-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 44563380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).