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-(2-methoxyphenyl)propanoic acid

C44H67NO5 — CID 44563384

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-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(NC(=O)CCCC[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIInChI=1S/C44H67NO5/c1-39(2)23-25-44(20-12-11-15-37(47)45-32(38(48)49)27-29-13-9-10-14-33(29)50-8)26-24-42(6)30(31(44)28-39)16-17-35-41(5)21-19-36(46)40(3,4)34(41)18-22-43(35,42)7/h9-10,13-14,16,31-32,34-36,46H,11-12,15,17-28H2,1-8H3,(H,45,47)(H,48,49)/t31-,32?,34-,35+,36-,41-,42+,43+,44+/m0/s1
InChIKeyKNIUSSTWACIPRX-OLHYUIGVSA-N
MW690.02 g/mol
LogP9.53
Rot. Bonds10

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-(2-methoxyphenyl)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-(2-methoxyphenyl)propanoic acid (PubChem CID 44563384) has the molecular formula C44H67NO5 and a molecular weight of 690.02 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-(2-methoxyphenyl)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-(2-methoxyphenyl)propanoic acid
PubChem CID44563384
Molecular FormulaC44H67NO5
Molecular Weight690.02 g/mol
Exact Mass689.50
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-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(NC(=O)CCCC[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIInChI=1S/C44H67NO5/c1-39(2)23-25-44(20-12-11-15-37(47)45-32(38(48)49)27-29-13-9-10-14-33(29)50-8)26-24-42(6)30(31(44)28-39)16-17-35-41(5)21-19-36(46)40(3,4)34(41)18-22-43(35,42)7/h9-10,13-14,16,31-32,34-36,46H,11-12,15,17-28H2,1-8H3,(H,45,47)(H,48,49)/t31-,32?,34-,35+,36-,41-,42+,43+,44+/m0/s1
InChIKeyKNIUSSTWACIPRX-OLHYUIGVSA-N
XLogP9.53
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.02
LogP ≤ 59.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-methoxyphenyl)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-(2-methoxyphenyl)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-(2-methoxyphenyl)propanoic acid (CID 44563384) 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-(2-methoxyphenyl)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-(2-methoxyphenyl)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-(2-methoxyphenyl)propanoic acid is COc1ccccc1CC(NC(=O)CCCC[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O.
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-(2-methoxyphenyl)propanoic acid?
The InChIKey is KNIUSSTWACIPRX-OLHYUIGVSA-N. The full InChI is InChI=1S/C44H67NO5/c1-39(2)23-25-44(20-12-11-15-37(47)45-32(38(48)49)27-29-13-9-10-14-33(29)50-8)26-24-42(6)30(31(44)28-39)16-17-35-41(5)21-19-36(46)40(3,4)34(41)18-22-43(35,42)7/h9-10,13-14,16,31-32,34-36,46H,11-12,15,17-28H2,1-8H3,(H,45,47)(H,48,49)/t31-,32?,34-,35+,36-,41-,42+,43+,44+/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-(2-methoxyphenyl)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-(2-methoxyphenyl)propanoic acid has a molecular weight of 690.02 g/mol, XLogP of 9.53, 10 rotatable bonds, 3 hydrogen bond donors, and 4 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-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 44563384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).