1-[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)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

C44H59ClFNO5 — CID 3252020

IUPAC1-[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)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
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN(CC(O)CO)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C44H59ClFNO5/c1-39-9-6-30(49)21-42(39)12-13-44(33(22-42)36(51)17-32-34(45)4-3-5-35(32)46)37(39)7-10-40(2)38(44)8-11-43(40,52)26-47(23-31(50)24-48)25-41-18-27-14-28(19-41)16-29(15-27)20-41/h3-5,12-13,22,27-31,37-38,48-50,52H,6-11,14-21,23-26H2,1-2H3
InChIKeyYMMRZAVSXWOXHA-UHFFFAOYSA-N
MW736.41 g/mol
LogP7.05
Rot. Bonds10

About 1-[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)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

1-[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)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 (PubChem CID 3252020) has the molecular formula C44H59ClFNO5 and a molecular weight of 736.41 g/mol. Its IUPAC name is 1-[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)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.

Molecular Properties

Compound Name1-[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)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
PubChem CID3252020
Molecular FormulaC44H59ClFNO5
Molecular Weight736.41 g/mol
Exact Mass735.41
IUPAC Name1-[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)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
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN(CC(O)CO)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C44H59ClFNO5/c1-39-9-6-30(49)21-42(39)12-13-44(33(22-42)36(51)17-32-34(45)4-3-5-35(32)46)37(39)7-10-40(2)38(44)8-11-43(40,52)26-47(23-31(50)24-48)25-41-18-27-14-28(19-41)16-29(15-27)20-41/h3-5,12-13,22,27-31,37-38,48-50,52H,6-11,14-21,23-26H2,1-2H3
InChIKeyYMMRZAVSXWOXHA-UHFFFAOYSA-N
XLogP7.05
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.41
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)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?
The IUPAC name of 1-[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)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 3252020) is 1-[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)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.
What is the SMILES notation for 1-[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)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?
The canonical SMILES for 1-[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)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 is CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN(CC(O)CO)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)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?
The InChIKey is YMMRZAVSXWOXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59ClFNO5/c1-39-9-6-30(49)21-42(39)12-13-44(33(22-42)36(51)17-32-34(45)4-3-5-35(32)46)37(39)7-10-40(2)38(44)8-11-43(40,52)26-47(23-31(50)24-48)25-41-18-27-14-28(19-41)16-29(15-27)20-41/h3-5,12-13,22,27-31,37-38,48-50,52H,6-11,14-21,23-26H2,1-2H3.
What are the key properties of 1-[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)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?
1-[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)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 has a molecular weight of 736.41 g/mol, XLogP of 7.05, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)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 is sourced from PubChem (CID 3252020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).