2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid

C41H63N3O6 — CID 54767931

IUPAC2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid
SMILESCCCCC(=O)OCc1cn(CC(=O)O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)[C@@H]3CC=C3[C@H]5CC(C)(C)CC[C@]5(CC(=O)O)CC[C@]34C)C2(C)C)nn1
InChIInChI=1S/C41H63N3O6/c1-9-10-11-34(47)49-26-27-24-44(43-42-27)25-35(48)50-32-15-16-38(6)30(37(32,4)5)14-17-40(8)31(38)13-12-28-29-22-36(2,3)18-20-41(29,23-33(45)46)21-19-39(28,40)7/h12,24,29-32H,9-11,13-23,25-26H2,1-8H3,(H,45,46)/t29-,30?,31-,32+,38+,39-,40-,41-/m1/s1
InChIKeyFJVAZPIYYUXMIG-VGMPSPGXSA-N
MW693.97 g/mol
LogP8.70
Rot. Bonds10

About 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid

2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid (PubChem CID 54767931) has the molecular formula C41H63N3O6 and a molecular weight of 693.97 g/mol. Its IUPAC name is 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid.

Molecular Properties

Compound Name2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid
PubChem CID54767931
Molecular FormulaC41H63N3O6
Molecular Weight693.97 g/mol
Exact Mass693.47
IUPAC Name2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid
SMILESCCCCC(=O)OCc1cn(CC(=O)O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)[C@@H]3CC=C3[C@H]5CC(C)(C)CC[C@]5(CC(=O)O)CC[C@]34C)C2(C)C)nn1
InChIInChI=1S/C41H63N3O6/c1-9-10-11-34(47)49-26-27-24-44(43-42-27)25-35(48)50-32-15-16-38(6)30(37(32,4)5)14-17-40(8)31(38)13-12-28-29-22-36(2,3)18-20-41(29,23-33(45)46)21-19-39(28,40)7/h12,24,29-32H,9-11,13-23,25-26H2,1-8H3,(H,45,46)/t29-,30?,31-,32+,38+,39-,40-,41-/m1/s1
InChIKeyFJVAZPIYYUXMIG-VGMPSPGXSA-N
XLogP8.70
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.97
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(3-phenylpropanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid
CID 54767598
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-(decanoyloxymethyl)triazol-1-yl]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 74982350
[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] decanoate
CID 102145946
[(3S,6aR,6bS,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] tridecanoate
CID 10032065
[(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexanoate
CID 162891380
[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] tetracosanoate
CID 102058237
[(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] docosanoate
CID 162933013
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[4-[1-(phenylsulfanylmethyl)triazol-4-yl]butanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 102339868
6-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid
CID 155554895
[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (Z)-hexadec-9-enoate
CID 101341911
6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-(5-carboxypentanoyloxy)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-oxohexanoic acid
CID 10842424
carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 54766031

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid?
The IUPAC name of 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid (CID 54767931) is 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid.
What is the SMILES notation for 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid?
The canonical SMILES for 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid is CCCCC(=O)OCc1cn(CC(=O)O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)[C@@H]3CC=C3[C@H]5CC(C)(C)CC[C@]5(CC(=O)O)CC[C@]34C)C2(C)C)nn1.
What is the InChIKey of 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid?
The InChIKey is FJVAZPIYYUXMIG-VGMPSPGXSA-N. The full InChI is InChI=1S/C41H63N3O6/c1-9-10-11-34(47)49-26-27-24-44(43-42-27)25-35(48)50-32-15-16-38(6)30(37(32,4)5)14-17-40(8)31(38)13-12-28-29-22-36(2,3)18-20-41(29,23-33(45)46)21-19-39(28,40)7/h12,24,29-32H,9-11,13-23,25-26H2,1-8H3,(H,45,46)/t29-,30?,31-,32+,38+,39-,40-,41-/m1/s1.
What are the key properties of 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid?
2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid has a molecular weight of 693.97 g/mol, XLogP of 8.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid is sourced from PubChem (CID 54767931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).