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

C35H47F2NO5 — CID 3651446

IUPAC(3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCCCN(CC(O)CO)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C35H47F2NO5/c1-4-16-38(20-27(41)21-39)22-35(43)15-13-30-28-11-8-24(17-26(40)10-7-23(2)6-5-14-34(30,35)3)18-29(28)33(42)25-9-12-31(36)32(37)19-25/h6,8-9,11-12,18-19,26-27,30,39-41,43H,4-5,7,10,13-17,20-22H2,1-3H3
InChIKeyPLOXYXCOKSVBMM-UHFFFAOYSA-N
MW599.76 g/mol
LogP5.30
Rot. Bonds9

About (3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(propyl)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(propyl)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 3651446) has the molecular formula C35H47F2NO5 and a molecular weight of 599.76 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(propyl)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(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
PubChem CID3651446
Molecular FormulaC35H47F2NO5
Molecular Weight599.76 g/mol
Exact Mass599.34
IUPAC Name(3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCCCN(CC(O)CO)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C35H47F2NO5/c1-4-16-38(20-27(41)21-39)22-35(43)15-13-30-28-11-8-24(17-26(40)10-7-23(2)6-5-14-34(30,35)3)18-29(28)33(42)25-9-12-31(36)32(37)19-25/h6,8-9,11-12,18-19,26-27,30,39-41,43H,4-5,7,10,13-17,20-22H2,1-3H3
InChIKeyPLOXYXCOKSVBMM-UHFFFAOYSA-N
XLogP5.30
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(propyl)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

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 (3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(propyl)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(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 3651446) is (3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(propyl)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(propyl)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(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is CCCN(CC(O)CO)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C.
What is the InChIKey of (3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(propyl)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 PLOXYXCOKSVBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F2NO5/c1-4-16-38(20-27(41)21-39)22-35(43)15-13-30-28-11-8-24(17-26(40)10-7-23(2)6-5-14-34(30,35)3)18-29(28)33(42)25-9-12-31(36)32(37)19-25/h6,8-9,11-12,18-19,26-27,30,39-41,43H,4-5,7,10,13-17,20-22H2,1-3H3.
What are the key properties of (3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(propyl)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(propyl)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 599.76 g/mol, XLogP of 5.30, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[5-[[2,3-dihydroxypropyl(propyl)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 3651446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).