[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl (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

C40H55F2N3O4 — CID 127033990

IUPAC[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl (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
SMILESCC1(C)CC[C@]2(C(=O)OCc3cn(Cc4c(F)cccc4F)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C40H55F2N3O4/c1-35(2)16-18-40(34(48)49-23-25-21-45(44-43-25)22-26-29(41)8-7-9-30(26)42)19-17-38(5)27(28(40)20-35)10-11-32-36(3)14-13-33(47)37(4,24-46)31(36)12-15-39(32,38)6/h7-10,21,28,31-33,46-47H,11-20,22-24H2,1-6H3/t28-,31+,32+,33-,36-,37-,38+,39+,40-/m0/s1
InChIKeyOCMUVEMVTCKKJS-PHQDKLHMSA-N
MW679.89 g/mol
LogP7.78
Rot. Bonds6

About [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl (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

[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl (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 (PubChem CID 127033990) has the molecular formula C40H55F2N3O4 and a molecular weight of 679.89 g/mol. Its IUPAC name is [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl (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.

Molecular Properties

Compound Name[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl (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
PubChem CID127033990
Molecular FormulaC40H55F2N3O4
Molecular Weight679.89 g/mol
Exact Mass679.42
IUPAC Name[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl (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
SMILESCC1(C)CC[C@]2(C(=O)OCc3cn(Cc4c(F)cccc4F)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C40H55F2N3O4/c1-35(2)16-18-40(34(48)49-23-25-21-45(44-43-25)22-26-29(41)8-7-9-30(26)42)19-17-38(5)27(28(40)20-35)10-11-32-36(3)14-13-33(47)37(4,24-46)31(36)12-15-39(32,38)6/h7-10,21,28,31-33,46-47H,11-20,22-24H2,1-6H3/t28-,31+,32+,33-,36-,37-,38+,39+,40-/m0/s1
InChIKeyOCMUVEMVTCKKJS-PHQDKLHMSA-N
XLogP7.78
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.89
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl (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?
The IUPAC name of [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl (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 (CID 127033990) is [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl (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.
What is the SMILES notation for [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl (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?
The canonical SMILES for [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl (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 is CC1(C)CC[C@]2(C(=O)OCc3cn(Cc4c(F)cccc4F)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl (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?
The InChIKey is OCMUVEMVTCKKJS-PHQDKLHMSA-N. The full InChI is InChI=1S/C40H55F2N3O4/c1-35(2)16-18-40(34(48)49-23-25-21-45(44-43-25)22-26-29(41)8-7-9-30(26)42)19-17-38(5)27(28(40)20-35)10-11-32-36(3)14-13-33(47)37(4,24-46)31(36)12-15-39(32,38)6/h7-10,21,28,31-33,46-47H,11-20,22-24H2,1-6H3/t28-,31+,32+,33-,36-,37-,38+,39+,40-/m0/s1.
What are the key properties of [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl (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?
[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl (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 has a molecular weight of 679.89 g/mol, XLogP of 7.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl (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 is sourced from PubChem (CID 127033990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).