[3-acetyloxy-5-[2-[6-[[2-(3,5-diacetyloxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]phenyl] acetate;dihydrochloride

C30H42Cl2N2O10 — CID 21438077

IUPAC[3-acetyloxy-5-[2-[6-[[2-(3,5-diacetyloxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]phenyl] acetate;dihydrochloride
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(O)CNCCCCCCNCC(O)c2cc(OC(C)=O)cc(OC(C)=O)c2)c1.Cl.Cl
InChIInChI=1S/C30H40N2O10.2ClH/c1-19(33)39-25-11-23(12-26(15-25)40-20(2)34)29(37)17-31-9-7-5-6-8-10-32-18-30(38)24-13-27(41-21(3)35)16-28(14-24)42-22(4)36;;/h11-16,29-32,37-38H,5-10,17-18H2,1-4H3;2*1H
InChIKeyOPSAZLFRVFNAPS-UHFFFAOYSA-N
MW661.58 g/mol
LogP3.74
Rot. Bonds17

About [3-acetyloxy-5-[2-[6-[[2-(3,5-diacetyloxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]phenyl] acetate;dihydrochloride

[3-acetyloxy-5-[2-[6-[[2-(3,5-diacetyloxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]phenyl] acetate;dihydrochloride (PubChem CID 21438077) has the molecular formula C30H42Cl2N2O10 and a molecular weight of 661.58 g/mol. Its IUPAC name is [3-acetyloxy-5-[2-[6-[[2-(3,5-diacetyloxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]phenyl] acetate;dihydrochloride.

Molecular Properties

Compound Name[3-acetyloxy-5-[2-[6-[[2-(3,5-diacetyloxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]phenyl] acetate;dihydrochloride
PubChem CID21438077
Molecular FormulaC30H42Cl2N2O10
Molecular Weight661.58 g/mol
Exact Mass660.22
IUPAC Name[3-acetyloxy-5-[2-[6-[[2-(3,5-diacetyloxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]phenyl] acetate;dihydrochloride
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(O)CNCCCCCCNCC(O)c2cc(OC(C)=O)cc(OC(C)=O)c2)c1.Cl.Cl
InChIInChI=1S/C30H40N2O10.2ClH/c1-19(33)39-25-11-23(12-26(15-25)40-20(2)34)29(37)17-31-9-7-5-6-8-10-32-18-30(38)24-13-27(41-21(3)35)16-28(14-24)42-22(4)36;;/h11-16,29-32,37-38H,5-10,17-18H2,1-4H3;2*1H
InChIKeyOPSAZLFRVFNAPS-UHFFFAOYSA-N
XLogP3.74
TPSA169.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.58
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate
CID 138558245
[5-[(1R)-2-(butylamino)-1-hydroxyethyl]-2-fluorophenyl] acetate
CID 138473175
[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate
CID 142887381
[3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate
CID 66845256
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate
CID 95004375
[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate
CID 77195720
4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol
CID 20739121
4-[(1R)-2-[6-[[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol
CID 24993924
N-[3-[(2-hydroxy-2-phenylethyl)amino]propyl]acetamide
CID 82312079
(1S)-2-(hexylamino)-1-phenylethanol
CID 102581936
1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol
CID 60970196
N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride
CID 21438047

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-[2-[6-[[2-(3,5-diacetyloxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]phenyl] acetate;dihydrochloride?
The IUPAC name of [3-acetyloxy-5-[2-[6-[[2-(3,5-diacetyloxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]phenyl] acetate;dihydrochloride (CID 21438077) is [3-acetyloxy-5-[2-[6-[[2-(3,5-diacetyloxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]phenyl] acetate;dihydrochloride.
What is the SMILES notation for [3-acetyloxy-5-[2-[6-[[2-(3,5-diacetyloxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]phenyl] acetate;dihydrochloride?
The canonical SMILES for [3-acetyloxy-5-[2-[6-[[2-(3,5-diacetyloxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]phenyl] acetate;dihydrochloride is CC(=O)Oc1cc(OC(C)=O)cc(C(O)CNCCCCCCNCC(O)c2cc(OC(C)=O)cc(OC(C)=O)c2)c1.Cl.Cl.
What is the InChIKey of [3-acetyloxy-5-[2-[6-[[2-(3,5-diacetyloxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]phenyl] acetate;dihydrochloride?
The InChIKey is OPSAZLFRVFNAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O10.2ClH/c1-19(33)39-25-11-23(12-26(15-25)40-20(2)34)29(37)17-31-9-7-5-6-8-10-32-18-30(38)24-13-27(41-21(3)35)16-28(14-24)42-22(4)36;;/h11-16,29-32,37-38H,5-10,17-18H2,1-4H3;2*1H.
What are the key properties of [3-acetyloxy-5-[2-[6-[[2-(3,5-diacetyloxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]phenyl] acetate;dihydrochloride?
[3-acetyloxy-5-[2-[6-[[2-(3,5-diacetyloxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]phenyl] acetate;dihydrochloride has a molecular weight of 661.58 g/mol, XLogP of 3.74, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-[2-[6-[[2-(3,5-diacetyloxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]phenyl] acetate;dihydrochloride is sourced from PubChem (CID 21438077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).