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

C44H55F2NO6 — CID 3348446

IUPAC(3,4-difluorophenyl)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(oxolan-2-ylmethyl)amino]methyl]-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(CC(O)COCc2ccccc2)CC2CCCO2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C44H55F2NO6/c1-30-8-6-19-43(2)39(37-16-13-32(22-34(48)15-12-30)23-38(37)42(50)33-14-17-40(45)41(46)24-33)18-20-44(43,51)29-47(26-36-11-7-21-53-36)25-35(49)28-52-27-31-9-4-3-5-10-31/h3-5,8-10,13-14,16-17,23-24,34-36,39,48-49,51H,6-7,11-12,15,18-22,25-29H2,1-2H3
InChIKeyYJDPQUCNBUNCEO-UHFFFAOYSA-N
MW731.92 g/mol
LogP7.29
Rot. Bonds12

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

(3,4-difluorophenyl)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(oxolan-2-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 3348446) has the molecular formula C44H55F2NO6 and a molecular weight of 731.92 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(oxolan-2-ylmethyl)amino]methyl]-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)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(oxolan-2-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
PubChem CID3348446
Molecular FormulaC44H55F2NO6
Molecular Weight731.92 g/mol
Exact Mass731.40
IUPAC Name(3,4-difluorophenyl)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(oxolan-2-ylmethyl)amino]methyl]-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(CC(O)COCc2ccccc2)CC2CCCO2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C44H55F2NO6/c1-30-8-6-19-43(2)39(37-16-13-32(22-34(48)15-12-30)23-38(37)42(50)33-14-17-40(45)41(46)24-33)18-20-44(43,51)29-47(26-36-11-7-21-53-36)25-35(49)28-52-27-31-9-4-3-5-10-31/h3-5,8-10,13-14,16-17,23-24,34-36,39,48-49,51H,6-7,11-12,15,18-22,25-29H2,1-2H3
InChIKeyYJDPQUCNBUNCEO-UHFFFAOYSA-N
XLogP7.29
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.92
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3,4-difluorophenyl)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(oxolan-2-ylmethyl)amino]methyl]-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

4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 46931351
4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 46932091
4-[3-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 46932092
4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-3-methylbenzoic acid
CID 46932186
4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 46932187
4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 46932190
3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
CID 46932279
2-ethyl-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
CID 46932560
4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 46932653
4-[2-[(1R)-1-[(2R)-3-[(2R)-4,4-difluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 46932753
4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 46932755
4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 46932847

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(oxolan-2-ylmethyl)amino]methyl]-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)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(oxolan-2-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 3348446) is (3,4-difluorophenyl)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(oxolan-2-ylmethyl)amino]methyl]-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)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(oxolan-2-ylmethyl)amino]methyl]-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)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(oxolan-2-ylmethyl)amino]methyl]-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(CC(O)COCc2ccccc2)CC2CCCO2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(oxolan-2-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The InChIKey is YJDPQUCNBUNCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55F2NO6/c1-30-8-6-19-43(2)39(37-16-13-32(22-34(48)15-12-30)23-38(37)42(50)33-14-17-40(45)41(46)24-33)18-20-44(43,51)29-47(26-36-11-7-21-53-36)25-35(49)28-52-27-31-9-4-3-5-10-31/h3-5,8-10,13-14,16-17,23-24,34-36,39,48-49,51H,6-7,11-12,15,18-22,25-29H2,1-2H3.
What are the key properties of (3,4-difluorophenyl)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(oxolan-2-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
(3,4-difluorophenyl)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(oxolan-2-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 731.92 g/mol, XLogP of 7.29, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(oxolan-2-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 3348446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).