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-(3,4-dimethoxyphenyl)propanoic acid

C45H69NO6 — CID 44563389

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-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(NC(=O)CCCC[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(=O)O)cc1OC
InChIInChI=1S/C45H69NO6/c1-40(2)22-24-45(19-11-10-12-38(48)46-32(39(49)50)26-29-13-15-33(51-8)34(27-29)52-9)25-23-43(6)30(31(45)28-40)14-16-36-42(5)20-18-37(47)41(3,4)35(42)17-21-44(36,43)7/h13-15,27,31-32,35-37,47H,10-12,16-26,28H2,1-9H3,(H,46,48)(H,49,50)/t31-,32?,35-,36+,37-,42-,43+,44+,45+/m0/s1
InChIKeyBJNQZVRHCYYFIZ-OJFBTTEYSA-N
MW720.05 g/mol
LogP9.54
Rot. Bonds11

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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 44563389) has the molecular formula C45H69NO6 and a molecular weight of 720.05 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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID44563389
Molecular FormulaC45H69NO6
Molecular Weight720.05 g/mol
Exact Mass719.51
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-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(NC(=O)CCCC[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(=O)O)cc1OC
InChIInChI=1S/C45H69NO6/c1-40(2)22-24-45(19-11-10-12-38(48)46-32(39(49)50)26-29-13-15-33(51-8)34(27-29)52-9)25-23-43(6)30(31(45)28-40)14-16-36-42(5)20-18-37(47)41(3,4)35(42)17-21-44(36,43)7/h13-15,27,31-32,35-37,47H,10-12,16-26,28H2,1-9H3,(H,46,48)(H,49,50)/t31-,32?,35-,36+,37-,42-,43+,44+,45+/m0/s1
InChIKeyBJNQZVRHCYYFIZ-OJFBTTEYSA-N
XLogP9.54
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.05
LogP ≤ 59.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)propanoic acid (CID 44563389) 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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc(CC(NC(=O)CCCC[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(=O)O)cc1OC.
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-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is BJNQZVRHCYYFIZ-OJFBTTEYSA-N. The full InChI is InChI=1S/C45H69NO6/c1-40(2)22-24-45(19-11-10-12-38(48)46-32(39(49)50)26-29-13-15-33(51-8)34(27-29)52-9)25-23-43(6)30(31(45)28-40)14-16-36-42(5)20-18-37(47)41(3,4)35(42)17-21-44(36,43)7/h13-15,27,31-32,35-37,47H,10-12,16-26,28H2,1-9H3,(H,46,48)(H,49,50)/t31-,32?,35-,36+,37-,42-,43+,44+,45+/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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 720.05 g/mol, XLogP of 9.54, 11 rotatable bonds, 3 hydrogen bond donors, and 5 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-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 44563389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).