(1R,3R,5R,6S,9S,13S,15S,17R)-6-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol

C38H56FN3O10 — CID 72721258

IUPAC(1R,3R,5R,6S,9S,13S,15S,17R)-6-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol
SMILESCOCOC1C[C@]2(C)[C@@H](C(O)c3cn(Cc4ccc(F)cc4)nn3)CC[C@]2(OCOC)C2CC[C@]3(O)C[C@@H](OCOC)C[C@H]4OC(C)(C)OC[C@]43C12
InChIInChI=1S/C38H56FN3O10/c1-34(2)50-20-37-31(52-34)15-26(48-21-45-4)16-36(37,44)13-11-27-32(37)30(49-22-46-5)17-35(3)28(12-14-38(27,35)51-23-47-6)33(43)29-19-42(41-40-29)18-24-7-9-25(39)10-8-24/h7-10,19,26-28,30-33,43-44H,11-18,20-23H2,1-6H3/t26-,27?,28+,30?,31+,32?,33?,35+,36-,37+,38-/m0/s1
InChIKeyBOEQFQDSHBMKMB-GSZUNPBSSA-N
MW733.88 g/mol
LogP4.35
Rot. Bonds13

About (1R,3R,5R,6S,9S,13S,15S,17R)-6-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol

(1R,3R,5R,6S,9S,13S,15S,17R)-6-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol (PubChem CID 72721258) has the molecular formula C38H56FN3O10 and a molecular weight of 733.88 g/mol. Its IUPAC name is (1R,3R,5R,6S,9S,13S,15S,17R)-6-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol.

Molecular Properties

Compound Name(1R,3R,5R,6S,9S,13S,15S,17R)-6-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol
PubChem CID72721258
Molecular FormulaC38H56FN3O10
Molecular Weight733.88 g/mol
Exact Mass733.39
IUPAC Name(1R,3R,5R,6S,9S,13S,15S,17R)-6-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol
SMILESCOCOC1C[C@]2(C)[C@@H](C(O)c3cn(Cc4ccc(F)cc4)nn3)CC[C@]2(OCOC)C2CC[C@]3(O)C[C@@H](OCOC)C[C@H]4OC(C)(C)OC[C@]43C12
InChIInChI=1S/C38H56FN3O10/c1-34(2)50-20-37-31(52-34)15-26(48-21-45-4)16-36(37,44)13-11-27-32(37)30(49-22-46-5)17-35(3)28(12-14-38(27,35)51-23-47-6)33(43)29-19-42(41-40-29)18-24-7-9-25(39)10-8-24/h7-10,19,26-28,30-33,43-44H,11-18,20-23H2,1-6H3/t26-,27?,28+,30?,31+,32?,33?,35+,36-,37+,38-/m0/s1
InChIKeyBOEQFQDSHBMKMB-GSZUNPBSSA-N
XLogP4.35
TPSA145.01 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.88
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,3R,5R,6S,9S,13S,15S,17R)-6-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,6S,9S,13S,15S,17R)-6-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol?
The IUPAC name of (1R,3R,5R,6S,9S,13S,15S,17R)-6-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol (CID 72721258) is (1R,3R,5R,6S,9S,13S,15S,17R)-6-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol.
What is the SMILES notation for (1R,3R,5R,6S,9S,13S,15S,17R)-6-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol?
The canonical SMILES for (1R,3R,5R,6S,9S,13S,15S,17R)-6-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol is COCOC1C[C@]2(C)[C@@H](C(O)c3cn(Cc4ccc(F)cc4)nn3)CC[C@]2(OCOC)C2CC[C@]3(O)C[C@@H](OCOC)C[C@H]4OC(C)(C)OC[C@]43C12.
What is the InChIKey of (1R,3R,5R,6S,9S,13S,15S,17R)-6-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol?
The InChIKey is BOEQFQDSHBMKMB-GSZUNPBSSA-N. The full InChI is InChI=1S/C38H56FN3O10/c1-34(2)50-20-37-31(52-34)15-26(48-21-45-4)16-36(37,44)13-11-27-32(37)30(49-22-46-5)17-35(3)28(12-14-38(27,35)51-23-47-6)33(43)29-19-42(41-40-29)18-24-7-9-25(39)10-8-24/h7-10,19,26-28,30-33,43-44H,11-18,20-23H2,1-6H3/t26-,27?,28+,30?,31+,32?,33?,35+,36-,37+,38-/m0/s1.
What are the key properties of (1R,3R,5R,6S,9S,13S,15S,17R)-6-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol?
(1R,3R,5R,6S,9S,13S,15S,17R)-6-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol has a molecular weight of 733.88 g/mol, XLogP of 4.35, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,6S,9S,13S,15S,17R)-6-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol is sourced from PubChem (CID 72721258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).