2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone

C44H57ClFNO6 — CID 3633442

IUPAC2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
SMILESCOCCCN(CC(O)COCc1ccccc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C44H57ClFNO6/c1-40-16-13-31(48)24-42(40)19-20-44(34(25-42)37(50)23-33-35(45)11-7-12-36(33)46)38(40)14-17-41(2)39(44)15-18-43(41,51)29-47(21-8-22-52-3)26-32(49)28-53-27-30-9-5-4-6-10-30/h4-7,9-12,19-20,25,31-32,38-39,48-49,51H,8,13-18,21-24,26-29H2,1-3H3
InChIKeyNZGHPHMWVQCDFP-UHFFFAOYSA-N
MW750.39 g/mol
LogP7.10
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (PubChem CID 3633442) 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
PubChem CID3633442
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
SMILESCOCCCN(CC(O)COCc1ccccc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C44H57ClFNO6/c1-40-16-13-31(48)24-42(40)19-20-44(34(25-42)37(50)23-33-35(45)11-7-12-36(33)46)38(40)14-17-41(2)39(44)15-18-43(41,51)29-47(21-8-22-52-3)26-32(49)28-53-27-30-9-5-4-6-10-30/h4-7,9-12,19-20,25,31-32,38-39,48-49,51H,8,13-18,21-24,26-29H2,1-3H3
InChIKeyNZGHPHMWVQCDFP-UHFFFAOYSA-N
XLogP7.10
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 ≤ 57.10
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone 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 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (CID 3633442) is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is COCCCN(CC(O)COCc1ccccc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C.
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?
The InChIKey is NZGHPHMWVQCDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57ClFNO6/c1-40-16-13-31(48)24-42(40)19-20-44(34(25-42)37(50)23-33-35(45)11-7-12-36(33)46)38(40)14-17-41(2)39(44)15-18-43(41,51)29-47(21-8-22-52-3)26-32(49)28-53-27-30-9-5-4-6-10-30/h4-7,9-12,19-20,25,31-32,38-39,48-49,51H,8,13-18,21-24,26-29H2,1-3H3.
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methoxypropyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone has a molecular weight of 750.39 g/mol, XLogP of 7.10, 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is sourced from PubChem (CID 3633442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).