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

C38H51ClFNO6 — CID 3590987

IUPAC2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN(CC(O)CO)CC1CCCO1
InChIInChI=1S/C38H51ClFNO6/c1-34-11-8-24(43)18-36(34)14-15-38(28(19-36)31(45)17-27-29(39)6-3-7-30(27)40)32(34)9-12-35(2)33(38)10-13-37(35,46)23-41(20-25(44)22-42)21-26-5-4-16-47-26/h3,6-7,14-15,19,24-26,32-33,42-44,46H,4-5,8-13,16-18,20-23H2,1-2H3
InChIKeyCHAFXPSULILFGY-UHFFFAOYSA-N
MW672.28 g/mol
LogP5.02
Rot. Bonds10

About 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-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-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (PubChem CID 3590987) has the molecular formula C38H51ClFNO6 and a molecular weight of 672.28 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-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-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
PubChem CID3590987
Molecular FormulaC38H51ClFNO6
Molecular Weight672.28 g/mol
Exact Mass671.34
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN(CC(O)CO)CC1CCCO1
InChIInChI=1S/C38H51ClFNO6/c1-34-11-8-24(43)18-36(34)14-15-38(28(19-36)31(45)17-27-29(39)6-3-7-30(27)40)32(34)9-12-35(2)33(38)10-13-37(35,46)23-41(20-25(44)22-42)21-26-5-4-16-47-26/h3,6-7,14-15,19,24-26,32-33,42-44,46H,4-5,8-13,16-18,20-23H2,1-2H3
InChIKeyCHAFXPSULILFGY-UHFFFAOYSA-N
XLogP5.02
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.28
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-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-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-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-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (CID 3590987) is 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-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-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-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-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN(CC(O)CO)CC1CCCO1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?
The InChIKey is CHAFXPSULILFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51ClFNO6/c1-34-11-8-24(43)18-36(34)14-15-38(28(19-36)31(45)17-27-29(39)6-3-7-30(27)40)32(34)9-12-35(2)33(38)10-13-37(35,46)23-41(20-25(44)22-42)21-26-5-4-16-47-26/h3,6-7,14-15,19,24-26,32-33,42-44,46H,4-5,8-13,16-18,20-23H2,1-2H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-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-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone has a molecular weight of 672.28 g/mol, XLogP of 5.02, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is sourced from PubChem (CID 3590987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).