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-propylmethanesulfonamide

C33H43F2NO5S — CID 3638294

IUPACN-[[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-propylmethanesulfonamide
SMILESCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C)S(C)(=O)=O
InChIInChI=1S/C33H43F2NO5S/c1-5-17-36(42(4,40)41)21-33(39)16-14-28-26-12-9-23(18-25(37)11-8-22(2)7-6-15-32(28,33)3)19-27(26)31(38)24-10-13-29(34)30(35)20-24/h7,9-10,12-13,19-20,25,28,37,39H,5-6,8,11,14-18,21H2,1-4H3
InChIKeyKWNCYTUQGJBLSO-UHFFFAOYSA-N
MW603.77 g/mol
LogP5.91
Rot. Bonds7

About 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-propylmethanesulfonamide

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-propylmethanesulfonamide (PubChem CID 3638294) has the molecular formula C33H43F2NO5S and a molecular weight of 603.77 g/mol. Its IUPAC name is 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-propylmethanesulfonamide.

Molecular Properties

Compound NameN-[[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-propylmethanesulfonamide
PubChem CID3638294
Molecular FormulaC33H43F2NO5S
Molecular Weight603.77 g/mol
Exact Mass603.28
IUPAC NameN-[[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-propylmethanesulfonamide
SMILESCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C)S(C)(=O)=O
InChIInChI=1S/C33H43F2NO5S/c1-5-17-36(42(4,40)41)21-33(39)16-14-28-26-12-9-23(18-25(37)11-8-22(2)7-6-15-32(28,33)3)19-27(26)31(38)24-10-13-29(34)30(35)20-24/h7,9-10,12-13,19-20,25,28,37,39H,5-6,8,11,14-18,21H2,1-4H3
InChIKeyKWNCYTUQGJBLSO-UHFFFAOYSA-N
XLogP5.91
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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-propylmethanesulfonamide with MolForge

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Related Compounds

[5,13-Dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3269042
N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide
CID 3301183
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-(3-methoxypropyl)methanesulfonamide
CID 3322884
ethyl 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-(3-methoxypropyl)carbamate
CID 3352061
ethyl 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-(3-methoxypropyl)carbamate
CID 3357033
[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
1-[4-[[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]piperazin-1-yl]ethanone
CID 3382289
ethyl 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-propylcarbamate
CID 3382291
17'-(3,4-Difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-propylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
CID 3398725
13'-Hydroxy-6',10'-dimethyl-3-propyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
CID 3444811
N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide
CID 3456829
N-(1-adamantylmethyl)-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]methanesulfonamide
CID 3471066

Frequently Asked Questions

What is the IUPAC name of 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-propylmethanesulfonamide?
The IUPAC name of 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-propylmethanesulfonamide (CID 3638294) is 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-propylmethanesulfonamide.
What is the SMILES notation for 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-propylmethanesulfonamide?
The canonical SMILES for 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-propylmethanesulfonamide is CCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C)S(C)(=O)=O.
What is the InChIKey of 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-propylmethanesulfonamide?
The InChIKey is KWNCYTUQGJBLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F2NO5S/c1-5-17-36(42(4,40)41)21-33(39)16-14-28-26-12-9-23(18-25(37)11-8-22(2)7-6-15-32(28,33)3)19-27(26)31(38)24-10-13-29(34)30(35)20-24/h7,9-10,12-13,19-20,25,28,37,39H,5-6,8,11,14-18,21H2,1-4H3.
What are the key properties of 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-propylmethanesulfonamide?
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-propylmethanesulfonamide has a molecular weight of 603.77 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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-propylmethanesulfonamide is sourced from PubChem (CID 3638294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).