benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-azidoacetyl)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

C39H55N3O4 — CID 53306208

IUPACbenzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-azidoacetyl)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
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CN=[N+]=[N-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C39H55N3O4/c1-34(2)19-21-39(33(44)45-25-26-11-9-8-10-12-26)22-20-37(6)27(28(39)23-34)13-14-30-36(5)17-16-31(46-32(43)24-41-42-40)35(3,4)29(36)15-18-38(30,37)7/h8-13,28-31H,14-25H2,1-7H3/t28-,29-,30+,31-,36-,37+,38+,39-/m0/s1
InChIKeyPWQJYJXKLQJINV-IRILJHRSSA-N
MW629.89 g/mol
LogP9.75
Rot. Bonds6

About benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-azidoacetyl)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-azidoacetyl)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 53306208) has the molecular formula C39H55N3O4 and a molecular weight of 629.89 g/mol. Its IUPAC name is benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-azidoacetyl)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-azidoacetyl)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 CID53306208
Molecular FormulaC39H55N3O4
Molecular Weight629.89 g/mol
Exact Mass629.42
IUPAC Namebenzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-azidoacetyl)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
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CN=[N+]=[N-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C39H55N3O4/c1-34(2)19-21-39(33(44)45-25-26-11-9-8-10-12-26)22-20-37(6)27(28(39)23-34)13-14-30-36(5)17-16-31(46-32(43)24-41-42-40)35(3,4)29(36)15-18-38(30,37)7/h8-13,28-31H,14-25H2,1-7H3/t28-,29-,30+,31-,36-,37+,38+,39-/m0/s1
InChIKeyPWQJYJXKLQJINV-IRILJHRSSA-N
XLogP9.75
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.89
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-azidoacetyl)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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Related Compounds

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Benzyl ursolate
CID 67952979
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-chloroacetyl)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 53306207
benzyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
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Benzyl Augustate
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(4aS,6aS,6bR,8aS,12aS,12bR,14bS)-benzyl 2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
CID 25099095
benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 25155600
benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-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 25156880

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-azidoacetyl)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-azidoacetyl)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 53306208) is benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-azidoacetyl)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-azidoacetyl)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-azidoacetyl)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 CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CN=[N+]=[N-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-azidoacetyl)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 PWQJYJXKLQJINV-IRILJHRSSA-N. The full InChI is InChI=1S/C39H55N3O4/c1-34(2)19-21-39(33(44)45-25-26-11-9-8-10-12-26)22-20-37(6)27(28(39)23-34)13-14-30-36(5)17-16-31(46-32(43)24-41-42-40)35(3,4)29(36)15-18-38(30,37)7/h8-13,28-31H,14-25H2,1-7H3/t28-,29-,30+,31-,36-,37+,38+,39-/m0/s1.
What are the key properties of benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-azidoacetyl)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-azidoacetyl)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 629.89 g/mol, XLogP of 9.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-azidoacetyl)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 53306208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).