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

C39H47ClFNO3 — CID 3525384

IUPAC2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
SMILESCN(CCc1ccccc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C39H47ClFNO3/c1-35-16-12-27(43)23-37(35)19-20-39(29(24-37)32(44)22-28-30(40)10-7-11-31(28)41)33(35)13-17-36(2)34(39)14-18-38(36,45)25-42(3)21-15-26-8-5-4-6-9-26/h4-11,19-20,24,27,33-34,43,45H,12-18,21-23,25H2,1-3H3
InChIKeyNFQSQOPFJVJOJY-UHFFFAOYSA-N
MW632.26 g/mol
LogP7.36
Rot. Bonds8

About 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-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-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (PubChem CID 3525384) has the molecular formula C39H47ClFNO3 and a molecular weight of 632.26 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-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-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
PubChem CID3525384
Molecular FormulaC39H47ClFNO3
Molecular Weight632.26 g/mol
Exact Mass631.32
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
SMILESCN(CCc1ccccc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C39H47ClFNO3/c1-35-16-12-27(43)23-37(35)19-20-39(29(24-37)32(44)22-28-30(40)10-7-11-31(28)41)33(35)13-17-36(2)34(39)14-18-38(36,45)25-42(3)21-15-26-8-5-4-6-9-26/h4-11,19-20,24,27,33-34,43,45H,12-18,21-23,25H2,1-3H3
InChIKeyNFQSQOPFJVJOJY-UHFFFAOYSA-N
XLogP7.36
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.26
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-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-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (CID 3525384) is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-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-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-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-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is CN(CCc1ccccc1)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-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?
The InChIKey is NFQSQOPFJVJOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47ClFNO3/c1-35-16-12-27(43)23-37(35)19-20-39(29(24-37)32(44)22-28-30(40)10-7-11-31(28)41)33(35)13-17-36(2)34(39)14-18-38(36,45)25-42(3)21-15-26-8-5-4-6-9-26/h4-11,19-20,24,27,33-34,43,45H,12-18,21-23,25H2,1-3H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-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-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone has a molecular weight of 632.26 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is sourced from PubChem (CID 3525384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).