[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C60H70N6O6 — CID 134693025

IUPAC[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3cn(CC(=O)c4ccc5ccccc5c4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COCc6cn(CC(=O)c7ccc8ccccc8c7)nn6)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C60H70N6O6/c1-55(2)25-27-60(54(70)72-37-46-33-66(64-62-46)35-50(68)44-18-16-40-12-8-10-14-42(40)30-44)28-26-58(5)47(48(60)31-55)19-20-52-56(3)23-22-53(69)57(4,51(56)21-24-59(52,58)6)38-71-36-45-32-65(63-61-45)34-49(67)43-17-15-39-11-7-9-13-41(39)29-43/h7-19,29-30,32-33,48,51-53,69H,20-28,31,34-38H2,1-6H3/t48-,51+,52+,53-,56-,57-,58+,59+,60-/m0/s1
InChIKeyOOSIRXOUGHSXJT-NHXGWZKDSA-N
MW971.26 g/mol
LogP11.34
Rot. Bonds13

About [1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 134693025) has the molecular formula C60H70N6O6 and a molecular weight of 971.26 g/mol. Its IUPAC name is [1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Name[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID134693025
Molecular FormulaC60H70N6O6
Molecular Weight971.26 g/mol
Exact Mass970.54
IUPAC Name[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3cn(CC(=O)c4ccc5ccccc5c4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COCc6cn(CC(=O)c7ccc8ccccc8c7)nn6)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C60H70N6O6/c1-55(2)25-27-60(54(70)72-37-46-33-66(64-62-46)35-50(68)44-18-16-40-12-8-10-14-42(40)30-44)28-26-58(5)47(48(60)31-55)19-20-52-56(3)23-22-53(69)57(4,51(56)21-24-59(52,58)6)38-71-36-45-32-65(63-61-45)34-49(67)43-17-15-39-11-7-9-13-41(39)29-43/h7-19,29-30,32-33,48,51-53,69H,20-28,31,34-38H2,1-6H3/t48-,51+,52+,53-,56-,57-,58+,59+,60-/m0/s1
InChIKeyOOSIRXOUGHSXJT-NHXGWZKDSA-N
XLogP11.34
TPSA151.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.26
LogP ≤ 511.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methoxymethyl]-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 [1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of [1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 134693025) is [1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
What is the SMILES notation for [1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for [1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methoxymethyl]-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)OCc3cn(CC(=O)c4ccc5ccccc5c4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COCc6cn(CC(=O)c7ccc8ccccc8c7)nn6)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of [1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is OOSIRXOUGHSXJT-NHXGWZKDSA-N. The full InChI is InChI=1S/C60H70N6O6/c1-55(2)25-27-60(54(70)72-37-46-33-66(64-62-46)35-50(68)44-18-16-40-12-8-10-14-42(40)30-44)28-26-58(5)47(48(60)31-55)19-20-52-56(3)23-22-53(69)57(4,51(56)21-24-59(52,58)6)38-71-36-45-32-65(63-61-45)34-49(67)43-17-15-39-11-7-9-13-41(39)29-43/h7-19,29-30,32-33,48,51-53,69H,20-28,31,34-38H2,1-6H3/t48-,51+,52+,53-,56-,57-,58+,59+,60-/m0/s1.
What are the key properties of [1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 971.26 g/mol, XLogP of 11.34, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-(2-naphthalen-2-yl-2-oxoethyl)triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 134693025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).