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

C51H75N3O6 — CID 74982344

IUPACbenzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(nonanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCCCCCCCCC(=O)OCc1cn(CC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)OCc6ccccc6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)nn1
InChIInChI=1S/C51H75N3O6/c1-9-10-11-12-13-17-20-43(55)58-35-37-32-54(53-52-37)33-44(56)60-42-24-25-48(6)40(47(42,4)5)23-26-50(8)41(48)22-21-38-39-31-46(2,3)27-29-51(39,30-28-49(38,50)7)45(57)59-34-36-18-15-14-16-19-36/h14-16,18-19,21,32,39-42H,9-13,17,20,22-31,33-35H2,1-8H3/t39-,40-,41+,42-,48-,49+,50+,51-/m0/s1
InChIKeyBHHPMTRSQYNRPF-KPYATRMGSA-N
MW826.18 g/mol
LogP11.53
Rot. Bonds15

About benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(nonanoyloxymethyl)triazol-1-yl]acetyl]oxy-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)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(nonanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 74982344) has the molecular formula C51H75N3O6 and a molecular weight of 826.18 g/mol. Its IUPAC name is benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(nonanoyloxymethyl)triazol-1-yl]acetyl]oxy-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)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(nonanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID74982344
Molecular FormulaC51H75N3O6
Molecular Weight826.18 g/mol
Exact Mass825.57
IUPAC Namebenzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(nonanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCCCCCCCCC(=O)OCc1cn(CC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)OCc6ccccc6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)nn1
InChIInChI=1S/C51H75N3O6/c1-9-10-11-12-13-17-20-43(55)58-35-37-32-54(53-52-37)33-44(56)60-42-24-25-48(6)40(47(42,4)5)23-26-50(8)41(48)22-21-38-39-31-46(2,3)27-29-51(39,30-28-49(38,50)7)45(57)59-34-36-18-15-14-16-19-36/h14-16,18-19,21,32,39-42H,9-13,17,20,22-31,33-35H2,1-8H3/t39-,40-,41+,42-,48-,49+,50+,51-/m0/s1
InChIKeyBHHPMTRSQYNRPF-KPYATRMGSA-N
XLogP11.53
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.18
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(nonanoyloxymethyl)triazol-1-yl]acetyl]oxy-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)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(nonanoyloxymethyl)triazol-1-yl]acetyl]oxy-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)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(nonanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 74982344) is benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(nonanoyloxymethyl)triazol-1-yl]acetyl]oxy-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)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(nonanoyloxymethyl)triazol-1-yl]acetyl]oxy-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)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(nonanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CCCCCCCCC(=O)OCc1cn(CC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)OCc6ccccc6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)nn1.
What is the InChIKey of benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(nonanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is BHHPMTRSQYNRPF-KPYATRMGSA-N. The full InChI is InChI=1S/C51H75N3O6/c1-9-10-11-12-13-17-20-43(55)58-35-37-32-54(53-52-37)33-44(56)60-42-24-25-48(6)40(47(42,4)5)23-26-50(8)41(48)22-21-38-39-31-46(2,3)27-29-51(39,30-28-49(38,50)7)45(57)59-34-36-18-15-14-16-19-36/h14-16,18-19,21,32,39-42H,9-13,17,20,22-31,33-35H2,1-8H3/t39-,40-,41+,42-,48-,49+,50+,51-/m0/s1.
What are the key properties of benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(nonanoyloxymethyl)triazol-1-yl]acetyl]oxy-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)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(nonanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 826.18 g/mol, XLogP of 11.53, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(nonanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 74982344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).