[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone

C38H50F3NO6 — CID 3363967

IUPAC[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CC(O)CO)CC2CCCO2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
InChIInChI=1S/C38H50F3NO6/c1-25-6-4-15-36(2)34(14-16-37(36,47)24-42(21-30(45)23-43)22-31-9-5-17-48-31)32-13-11-26(18-29(44)12-10-25)19-33(32)35(46)27-7-3-8-28(20-27)38(39,40)41/h3,6-8,11,13,19-20,29-31,34,43-45,47H,4-5,9-10,12,14-18,21-24H2,1-2H3
InChIKeyKNVMFCBSEANJOE-UHFFFAOYSA-N
MW673.81 g/mol
LogP5.81
Rot. Bonds9

About [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone

[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 3363967) has the molecular formula C38H50F3NO6 and a molecular weight of 673.81 g/mol. Its IUPAC name is [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID3363967
Molecular FormulaC38H50F3NO6
Molecular Weight673.81 g/mol
Exact Mass673.36
IUPAC Name[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CC(O)CO)CC2CCCO2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
InChIInChI=1S/C38H50F3NO6/c1-25-6-4-15-36(2)34(14-16-37(36,47)24-42(21-30(45)23-43)22-31-9-5-17-48-31)32-13-11-26(18-29(44)12-10-25)19-33(32)35(46)27-7-3-8-28(20-27)38(39,40)41/h3,6-8,11,13,19-20,29-31,34,43-45,47H,4-5,9-10,12,14-18,21-24H2,1-2H3
InChIKeyKNVMFCBSEANJOE-UHFFFAOYSA-N
XLogP5.81
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.81
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone (CID 3363967) is [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone is CC1=CCCC2(C)C(CCC2(O)CN(CC(O)CO)CC2CCCO2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1.
What is the InChIKey of [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is KNVMFCBSEANJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F3NO6/c1-25-6-4-15-36(2)34(14-16-37(36,47)24-42(21-30(45)23-43)22-31-9-5-17-48-31)32-13-11-26(18-29(44)12-10-25)19-33(32)35(46)27-7-3-8-28(20-27)38(39,40)41/h3,6-8,11,13,19-20,29-31,34,43-45,47H,4-5,9-10,12,14-18,21-24H2,1-2H3.
What are the key properties of [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone?
[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 673.81 g/mol, XLogP of 5.81, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 3363967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).