(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]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

C43H59N3O7 — CID 74982354

IUPAC(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]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
SMILESCOc1ccc(C(=O)OCc2cn(CC(=O)O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)nn2)cc1
InChIInChI=1S/C43H59N3O7/c1-38(2)19-21-43(37(49)50)22-20-41(6)30(31(43)23-38)13-14-33-40(5)17-16-34(39(3,4)32(40)15-18-42(33,41)7)53-35(47)25-46-24-28(44-45-46)26-52-36(48)27-9-11-29(51-8)12-10-27/h9-13,24,31-34H,14-23,25-26H2,1-8H3,(H,49,50)/t31-,32-,33+,34-,40-,41+,42+,43-/m0/s1
InChIKeyWJSRABWKKALKPX-WSFOOKTCSA-N
MW729.96 g/mol
LogP8.44
Rot. Bonds8

About (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]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

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]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 (PubChem CID 74982354) has the molecular formula C43H59N3O7 and a molecular weight of 729.96 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]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.

Molecular Properties

Compound Name(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]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
PubChem CID74982354
Molecular FormulaC43H59N3O7
Molecular Weight729.96 g/mol
Exact Mass729.44
IUPAC Name(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]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
SMILESCOc1ccc(C(=O)OCc2cn(CC(=O)O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)nn2)cc1
InChIInChI=1S/C43H59N3O7/c1-38(2)19-21-43(37(49)50)22-20-41(6)30(31(43)23-38)13-14-33-40(5)17-16-34(39(3,4)32(40)15-18-42(33,41)7)53-35(47)25-46-24-28(44-45-46)26-52-36(48)27-9-11-29(51-8)12-10-27/h9-13,24,31-34H,14-23,25-26H2,1-8H3,(H,49,50)/t31-,32-,33+,34-,40-,41+,42+,43-/m0/s1
InChIKeyWJSRABWKKALKPX-WSFOOKTCSA-N
XLogP8.44
TPSA129.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.96
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]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?
The IUPAC name of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]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 74982354) is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]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.
What is the SMILES notation for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]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?
The canonical SMILES for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]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 is COc1ccc(C(=O)OCc2cn(CC(=O)O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)nn2)cc1.
What is the InChIKey of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]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?
The InChIKey is WJSRABWKKALKPX-WSFOOKTCSA-N. The full InChI is InChI=1S/C43H59N3O7/c1-38(2)19-21-43(37(49)50)22-20-41(6)30(31(43)23-38)13-14-33-40(5)17-16-34(39(3,4)32(40)15-18-42(33,41)7)53-35(47)25-46-24-28(44-45-46)26-52-36(48)27-9-11-29(51-8)12-10-27/h9-13,24,31-34H,14-23,25-26H2,1-8H3,(H,49,50)/t31-,32-,33+,34-,40-,41+,42+,43-/m0/s1.
What are the key properties of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]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?
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]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 has a molecular weight of 729.96 g/mol, XLogP of 8.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]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 is sourced from PubChem (CID 74982354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).