(2R)-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-phenylpropanoic acid

C43H65NO4 — CID 44563373

IUPAC(2R)-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-phenylpropanoic acid
SMILESCC1(C)CC[C@]2(CCCCC(=O)N[C@H](Cc3ccccc3)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/C43H65NO4/c1-38(2)23-25-43(20-12-11-15-36(46)44-32(37(47)48)27-29-13-9-8-10-14-29)26-24-41(6)30(31(43)28-38)16-17-34-40(5)21-19-35(45)39(3,4)33(40)18-22-42(34,41)7/h8-10,13-14,16,31-35,45H,11-12,15,17-28H2,1-7H3,(H,44,46)(H,47,48)/t31-,32+,33-,34+,35-,40-,41+,42+,43+/m0/s1
InChIKeyPDJSMXHHVQKJTF-WLZUWKAKSA-N
MW660.00 g/mol
LogP9.52
Rot. Bonds9

About (2R)-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-phenylpropanoic acid

(2R)-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-phenylpropanoic acid (PubChem CID 44563373) has the molecular formula C43H65NO4 and a molecular weight of 660.00 g/mol. Its IUPAC name is (2R)-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-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-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-phenylpropanoic acid
PubChem CID44563373
Molecular FormulaC43H65NO4
Molecular Weight660.00 g/mol
Exact Mass659.49
IUPAC Name(2R)-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-phenylpropanoic acid
SMILESCC1(C)CC[C@]2(CCCCC(=O)N[C@H](Cc3ccccc3)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/C43H65NO4/c1-38(2)23-25-43(20-12-11-15-36(46)44-32(37(47)48)27-29-13-9-8-10-14-29)26-24-41(6)30(31(43)28-38)16-17-34-40(5)21-19-35(45)39(3,4)33(40)18-22-42(34,41)7/h8-10,13-14,16,31-35,45H,11-12,15,17-28H2,1-7H3,(H,44,46)(H,47,48)/t31-,32+,33-,34+,35-,40-,41+,42+,43+/m0/s1
InChIKeyPDJSMXHHVQKJTF-WLZUWKAKSA-N
XLogP9.52
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.00
LogP ≤ 59.52
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 (2R)-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-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-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-phenylpropanoic acid?
The IUPAC name of (2R)-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-phenylpropanoic acid (CID 44563373) is (2R)-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-phenylpropanoic acid.
What is the SMILES notation for (2R)-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-phenylpropanoic acid?
The canonical SMILES for (2R)-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-phenylpropanoic acid is CC1(C)CC[C@]2(CCCCC(=O)N[C@H](Cc3ccccc3)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 (2R)-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-phenylpropanoic acid?
The InChIKey is PDJSMXHHVQKJTF-WLZUWKAKSA-N. The full InChI is InChI=1S/C43H65NO4/c1-38(2)23-25-43(20-12-11-15-36(46)44-32(37(47)48)27-29-13-9-8-10-14-29)26-24-41(6)30(31(43)28-38)16-17-34-40(5)21-19-35(45)39(3,4)33(40)18-22-42(34,41)7/h8-10,13-14,16,31-35,45H,11-12,15,17-28H2,1-7H3,(H,44,46)(H,47,48)/t31-,32+,33-,34+,35-,40-,41+,42+,43+/m0/s1.
What are the key properties of (2R)-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-phenylpropanoic acid?
(2R)-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-phenylpropanoic acid has a molecular weight of 660.00 g/mol, XLogP of 9.52, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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-phenylpropanoic acid is sourced from PubChem (CID 44563373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).