benzyl (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-carboxylate

C50H65N3O7 — CID 74982348

IUPACbenzyl (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-carboxylate
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)OCc7ccccc7)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)nn2)cc1
InChIInChI=1S/C50H65N3O7/c1-45(2)24-26-50(44(56)59-31-33-12-10-9-11-13-33)27-25-48(6)37(38(50)28-45)18-19-40-47(5)22-21-41(46(3,4)39(47)20-23-49(40,48)7)60-42(54)30-53-29-35(51-52-53)32-58-43(55)34-14-16-36(57-8)17-15-34/h9-18,29,38-41H,19-28,30-32H2,1-8H3/t38-,39-,40+,41-,47-,48+,49+,50-/m0/s1
InChIKeyCALDBPPXLNNARX-JKDRLOOPSA-N
MW820.08 g/mol
LogP10.10
Rot. Bonds10

About benzyl (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-carboxylate

benzyl (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-carboxylate (PubChem CID 74982348) has the molecular formula C50H65N3O7 and a molecular weight of 820.08 g/mol. Its IUPAC name is benzyl (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-carboxylate.

Molecular Properties

Compound Namebenzyl (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-carboxylate
PubChem CID74982348
Molecular FormulaC50H65N3O7
Molecular Weight820.08 g/mol
Exact Mass819.48
IUPAC Namebenzyl (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-carboxylate
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)OCc7ccccc7)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)nn2)cc1
InChIInChI=1S/C50H65N3O7/c1-45(2)24-26-50(44(56)59-31-33-12-10-9-11-13-33)27-25-48(6)37(38(50)28-45)18-19-40-47(5)22-21-41(46(3,4)39(47)20-23-49(40,48)7)60-42(54)30-53-29-35(51-52-53)32-58-43(55)34-14-16-36(57-8)17-15-34/h9-18,29,38-41H,19-28,30-32H2,1-8H3/t38-,39-,40+,41-,47-,48+,49+,50-/m0/s1
InChIKeyCALDBPPXLNNARX-JKDRLOOPSA-N
XLogP10.10
TPSA118.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.08
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (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-carboxylate?
The IUPAC name of benzyl (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-carboxylate (CID 74982348) is benzyl (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-carboxylate.
What is the SMILES notation for benzyl (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-carboxylate?
The canonical SMILES for benzyl (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-carboxylate 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)OCc7ccccc7)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)nn2)cc1.
What is the InChIKey of benzyl (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-carboxylate?
The InChIKey is CALDBPPXLNNARX-JKDRLOOPSA-N. The full InChI is InChI=1S/C50H65N3O7/c1-45(2)24-26-50(44(56)59-31-33-12-10-9-11-13-33)27-25-48(6)37(38(50)28-45)18-19-40-47(5)22-21-41(46(3,4)39(47)20-23-49(40,48)7)60-42(54)30-53-29-35(51-52-53)32-58-43(55)34-14-16-36(57-8)17-15-34/h9-18,29,38-41H,19-28,30-32H2,1-8H3/t38-,39-,40+,41-,47-,48+,49+,50-/m0/s1.
What are the key properties of benzyl (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-carboxylate?
benzyl (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-carboxylate has a molecular weight of 820.08 g/mol, XLogP of 10.10, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (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-carboxylate is sourced from PubChem (CID 74982348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).