(3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

C38H47F2NO5S — CID 4249104

IUPAC(3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)CC(O)CO)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C38H47F2NO5S/c1-25-5-3-15-37(2)33(13-16-38(37,46)24-41(22-29(44)23-42)17-14-30-6-4-18-47-30)31-11-8-26(19-28(43)10-7-25)20-32(31)36(45)27-9-12-34(39)35(40)21-27/h4-6,8-9,11-12,18,20-21,28-29,33,42-44,46H,3,7,10,13-17,19,22-24H2,1-2H3
InChIKeyGTURZTBMGDYFIL-UHFFFAOYSA-N
MW667.86 g/mol
LogP6.19
Rot. Bonds10

About (3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

(3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 4249104) has the molecular formula C38H47F2NO5S and a molecular weight of 667.86 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
PubChem CID4249104
Molecular FormulaC38H47F2NO5S
Molecular Weight667.86 g/mol
Exact Mass667.31
IUPAC Name(3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)CC(O)CO)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C38H47F2NO5S/c1-25-5-3-15-37(2)33(13-16-38(37,46)24-41(22-29(44)23-42)17-14-30-6-4-18-47-30)31-11-8-26(19-28(43)10-7-25)20-32(31)36(45)27-9-12-34(39)35(40)21-27/h4-6,8-9,11-12,18,20-21,28-29,33,42-44,46H,3,7,10,13-17,19,22-24H2,1-2H3
InChIKeyGTURZTBMGDYFIL-UHFFFAOYSA-N
XLogP6.19
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.86
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone with MolForge

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Related Compounds

1-[[5,13-Dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea
CID 3255270
(3,4-Difluorophenyl)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 3273585
[5-[[2,3-Dihydroxypropyl(2-thiophen-2-ylethyl)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 3367798
(5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
CID 3403707
(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
CID 3413587
N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide
CID 3416465
[5-[[2,3-Dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3448999
17'-(3,4-Difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
CID 3492525
[5,13-Dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3542727
ethyl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
CID 3594078
N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide
CID 3600805
1-[[17-(3,4-Difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-(2-thiophen-2-ylethyl)urea
CID 3603176

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 4249104) is (3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)CC(O)CO)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The InChIKey is GTURZTBMGDYFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F2NO5S/c1-25-5-3-15-37(2)33(13-16-38(37,46)24-41(22-29(44)23-42)17-14-30-6-4-18-47-30)31-11-8-26(19-28(43)10-7-25)20-32(31)36(45)27-9-12-34(39)35(40)21-27/h4-6,8-9,11-12,18,20-21,28-29,33,42-44,46H,3,7,10,13-17,19,22-24H2,1-2H3.
What are the key properties of (3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
(3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 667.86 g/mol, XLogP of 6.19, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 4249104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).