2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone

C44H57ClFNO6 — CID 3712494

IUPAC2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
SMILESCOCCCN(CC(O)COCc1ccccc1)CC1(O)CCC2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C44H57ClFNO6/c1-31-10-8-20-43(2)39(19-21-44(43,51)30-47(22-9-23-52-3)27-35(49)29-53-28-32-11-5-4-6-12-32)36-18-16-33(24-34(48)17-15-31)25-37(36)42(50)26-38-40(45)13-7-14-41(38)46/h4-7,10-14,16,18,25,34-35,39,48-49,51H,8-9,15,17,19-24,26-30H2,1-3H3
InChIKeyCDIBVNZVOSWVCJ-UHFFFAOYSA-N
MW750.39 g/mol
LogP7.86
Rot. Bonds15

About 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (PubChem CID 3712494) has the molecular formula C44H57ClFNO6 and a molecular weight of 750.39 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
PubChem CID3712494
Molecular FormulaC44H57ClFNO6
Molecular Weight750.39 g/mol
Exact Mass749.39
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
SMILESCOCCCN(CC(O)COCc1ccccc1)CC1(O)CCC2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C44H57ClFNO6/c1-31-10-8-20-43(2)39(19-21-44(43,51)30-47(22-9-23-52-3)27-35(49)29-53-28-32-11-5-4-6-12-32)36-18-16-33(24-34(48)17-15-31)25-37(36)42(50)26-38-40(45)13-7-14-41(38)46/h4-7,10-14,16,18,25,34-35,39,48-49,51H,8-9,15,17,19-24,26-30H2,1-3H3
InChIKeyCDIBVNZVOSWVCJ-UHFFFAOYSA-N
XLogP7.86
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.39
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone with MolForge

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Related Compounds

2-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
CID 46932188
3-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
CID 46932467
4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 46932754
1-[5-[[1-Adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 3284042
[5-[[Benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(3,4-difluorophenyl)methanone
CID 3303250
ethyl 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-(3-methoxypropyl)carbamate
CID 3305800
2-(2-Chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
CID 3322882
ethyl 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-propylcarbamate
CID 3332577
(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
2-(2-Chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
CID 3352059
[5-[[1-Adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone
CID 3454097
1-[5-[[1-Adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 3455383

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (CID 3712494) is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone is COCCCN(CC(O)COCc1ccccc1)CC1(O)CCC2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC(C)=CCCC21C.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?
The InChIKey is CDIBVNZVOSWVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57ClFNO6/c1-31-10-8-20-43(2)39(19-21-44(43,51)30-47(22-9-23-52-3)27-35(49)29-53-28-32-11-5-4-6-12-32)36-18-16-33(24-34(48)17-15-31)25-37(36)42(50)26-38-40(45)13-7-14-41(38)46/h4-7,10-14,16,18,25,34-35,39,48-49,51H,8-9,15,17,19-24,26-30H2,1-3H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone has a molecular weight of 750.39 g/mol, XLogP of 7.86, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone is sourced from PubChem (CID 3712494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).