(1-benzyltriazol-4-yl)methyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate

C34H41N3O5 — CID 155814841

IUPAC(1-benzyltriazol-4-yl)methyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate
SMILESCC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)OCc4cn(Cc5ccccc5)nn4)[C@H]2C[C@@H]1[C@H]1C(=O)OC(=O)[C@H]13
InChIInChI=1S/C34H41N3O5/c1-20(2)24-16-34-14-11-25-32(3,26(34)15-23(24)27-28(34)30(39)42-29(27)38)12-8-13-33(25,4)31(40)41-19-22-18-37(36-35-22)17-21-9-6-5-7-10-21/h5-7,9-10,16,18,20,23,25-28H,8,11-15,17,19H2,1-4H3/t23-,25+,26+,27+,28-,32-,33+,34-/m0/s1
InChIKeyMSACNUZOKQMXJB-NMHYANQWSA-N
MW571.72 g/mol
LogP5.51
Rot. Bonds6

About (1-benzyltriazol-4-yl)methyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate

(1-benzyltriazol-4-yl)methyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate (PubChem CID 155814841) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is (1-benzyltriazol-4-yl)methyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate.

Molecular Properties

Compound Name(1-benzyltriazol-4-yl)methyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate
PubChem CID155814841
Molecular FormulaC34H41N3O5
Molecular Weight571.72 g/mol
Exact Mass571.30
IUPAC Name(1-benzyltriazol-4-yl)methyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate
SMILESCC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)OCc4cn(Cc5ccccc5)nn4)[C@H]2C[C@@H]1[C@H]1C(=O)OC(=O)[C@H]13
InChIInChI=1S/C34H41N3O5/c1-20(2)24-16-34-14-11-25-32(3,26(34)15-23(24)27-28(34)30(39)42-29(27)38)12-8-13-33(25,4)31(40)41-19-22-18-37(36-35-22)17-21-9-6-5-7-10-21/h5-7,9-10,16,18,20,23,25-28H,8,11-15,17,19H2,1-4H3/t23-,25+,26+,27+,28-,32-,33+,34-/m0/s1
InChIKeyMSACNUZOKQMXJB-NMHYANQWSA-N
XLogP5.51
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1-benzyltriazol-4-yl)methyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate with MolForge

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Related Compounds

benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-(dodecanoyloxymethyl)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 53306528
[1-(2-chlorophenyl)triazol-4-yl]methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 72203752
[1-(2,4-difluorophenyl)triazol-4-yl]methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 72206004
[1-(3,4-dimethylphenyl)triazol-4-yl]methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 72206005
[1-(4-bromophenyl)triazol-4-yl]methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 72206186
[1-(2-bromophenyl)triazol-4-yl]methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 72206187
[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl (E)-5-[(4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-formylpent-3-enoate
CID 145949928
[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl (E)-5-[(4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-formylpent-3-enoate
CID 145955741
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(1-benzyltriazol-4-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 44582250
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[[1-(3-iodophenyl)triazol-4-yl]methoxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 72198223
[1-(2-iodophenyl)triazol-4-yl]methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 72206365
[1-(2-iodophenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 127028967

Frequently Asked Questions

What is the IUPAC name of (1-benzyltriazol-4-yl)methyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate?
The IUPAC name of (1-benzyltriazol-4-yl)methyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate (CID 155814841) is (1-benzyltriazol-4-yl)methyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate.
What is the SMILES notation for (1-benzyltriazol-4-yl)methyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate?
The canonical SMILES for (1-benzyltriazol-4-yl)methyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate is CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)OCc4cn(Cc5ccccc5)nn4)[C@H]2C[C@@H]1[C@H]1C(=O)OC(=O)[C@H]13.
What is the InChIKey of (1-benzyltriazol-4-yl)methyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate?
The InChIKey is MSACNUZOKQMXJB-NMHYANQWSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-20(2)24-16-34-14-11-25-32(3,26(34)15-23(24)27-28(34)30(39)42-29(27)38)12-8-13-33(25,4)31(40)41-19-22-18-37(36-35-22)17-21-9-6-5-7-10-21/h5-7,9-10,16,18,20,23,25-28H,8,11-15,17,19H2,1-4H3/t23-,25+,26+,27+,28-,32-,33+,34-/m0/s1.
What are the key properties of (1-benzyltriazol-4-yl)methyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate?
(1-benzyltriazol-4-yl)methyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate has a molecular weight of 571.72 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyltriazol-4-yl)methyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate is sourced from PubChem (CID 155814841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).