[11-(4-aminocyclohexanecarbonyl)oxy-1,11-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)undecyl] 4-aminocyclohexane-1-carboxylate;hydrochloride

C53H59ClN2O12 — CID 10056716

IUPAC[11-(4-aminocyclohexanecarbonyl)oxy-1,11-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)undecyl] 4-aminocyclohexane-1-carboxylate;hydrochloride
SMILESCl.NC1CCC(C(=O)OC(CCCCCCCCCC(OC(=O)C2CCC(N)CC2)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C53H58N2O12.ClH/c54-30-22-18-28(19-23-30)52(64)66-40(36-26-38(56)42-44(50(36)62)48(60)34-14-10-8-12-32(34)46(42)58)16-6-4-2-1-3-5-7-17-41(67-53(65)29-20-24-31(55)25-21-29)37-27-39(57)43-45(51(37)63)49(61)35-15-11-9-13-33(35)47(43)59;/h8-15,26-31,40-41,56-57,62-63H,1-7,16-25,54-55H2;1H
InChIKeyISJRZEYYSIMURJ-UHFFFAOYSA-N
MW951.51 g/mol
LogP8.90
Rot. Bonds16

About [11-(4-aminocyclohexanecarbonyl)oxy-1,11-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)undecyl] 4-aminocyclohexane-1-carboxylate;hydrochloride

[11-(4-aminocyclohexanecarbonyl)oxy-1,11-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)undecyl] 4-aminocyclohexane-1-carboxylate;hydrochloride (PubChem CID 10056716) has the molecular formula C53H59ClN2O12 and a molecular weight of 951.51 g/mol. Its IUPAC name is [11-(4-aminocyclohexanecarbonyl)oxy-1,11-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)undecyl] 4-aminocyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name[11-(4-aminocyclohexanecarbonyl)oxy-1,11-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)undecyl] 4-aminocyclohexane-1-carboxylate;hydrochloride
PubChem CID10056716
Molecular FormulaC53H59ClN2O12
Molecular Weight951.51 g/mol
Exact Mass950.38
IUPAC Name[11-(4-aminocyclohexanecarbonyl)oxy-1,11-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)undecyl] 4-aminocyclohexane-1-carboxylate;hydrochloride
SMILESCl.NC1CCC(C(=O)OC(CCCCCCCCCC(OC(=O)C2CCC(N)CC2)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C53H58N2O12.ClH/c54-30-22-18-28(19-23-30)52(64)66-40(36-26-38(56)42-44(50(36)62)48(60)34-14-10-8-12-32(34)46(42)58)16-6-4-2-1-3-5-7-17-41(67-53(65)29-20-24-31(55)25-21-29)37-27-39(57)43-45(51(37)63)49(61)35-15-11-9-13-33(35)47(43)59;/h8-15,26-31,40-41,56-57,62-63H,1-7,16-25,54-55H2;1H
InChIKeyISJRZEYYSIMURJ-UHFFFAOYSA-N
XLogP8.90
TPSA253.84 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500951.51
LogP ≤ 58.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

Cyclohexanecarboxylic acid, 3-amino-, 3-acetyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl ester
CID 135613
(5,12-Dihydroxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl) 3-aminopropanoate;hydrochloride
CID 24193705
[4-[5-(4-Azaniumylcyclohexanecarbonyl)oxy-1,5-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)pentoxy]carbonylcyclohexyl]azanium
CID 134972397
1-(7-Fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate
CID 9981878
1-(6-Fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate
CID 10434560
1-(6-Fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]cyclohexane-1-carboxylate
CID 21673524
1-(7-Fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]cyclohexane-1-carboxylate
CID 21673525
10-(3-Amino-4-hydroxy-5-methylcyclohexyl)oxy-6,8,11-trihydroxy-7-(2-hydroxyacetyl)-1-(hydroxymethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 60139582
(7S,9R)-9-acetyl-7-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 71066312
[(2R,4R)-2-azido-4-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]cyclohexyl] benzoate
CID 71267614
[7-(3-Aminopropyl)-1,4-dimethoxynaphthalen-2-yl]methanol;methyl 7-(3-aminooxypropyl)-1,4-dimethoxynaphthalene-2-carboxylate
CID 157520027
3-[[(1S,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1S,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione
CID 161321966

Frequently Asked Questions

What is the IUPAC name of [11-(4-aminocyclohexanecarbonyl)oxy-1,11-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)undecyl] 4-aminocyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of [11-(4-aminocyclohexanecarbonyl)oxy-1,11-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)undecyl] 4-aminocyclohexane-1-carboxylate;hydrochloride (CID 10056716) is [11-(4-aminocyclohexanecarbonyl)oxy-1,11-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)undecyl] 4-aminocyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for [11-(4-aminocyclohexanecarbonyl)oxy-1,11-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)undecyl] 4-aminocyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for [11-(4-aminocyclohexanecarbonyl)oxy-1,11-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)undecyl] 4-aminocyclohexane-1-carboxylate;hydrochloride is Cl.NC1CCC(C(=O)OC(CCCCCCCCCC(OC(=O)C2CCC(N)CC2)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of [11-(4-aminocyclohexanecarbonyl)oxy-1,11-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)undecyl] 4-aminocyclohexane-1-carboxylate;hydrochloride?
The InChIKey is ISJRZEYYSIMURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58N2O12.ClH/c54-30-22-18-28(19-23-30)52(64)66-40(36-26-38(56)42-44(50(36)62)48(60)34-14-10-8-12-32(34)46(42)58)16-6-4-2-1-3-5-7-17-41(67-53(65)29-20-24-31(55)25-21-29)37-27-39(57)43-45(51(37)63)49(61)35-15-11-9-13-33(35)47(43)59;/h8-15,26-31,40-41,56-57,62-63H,1-7,16-25,54-55H2;1H.
What are the key properties of [11-(4-aminocyclohexanecarbonyl)oxy-1,11-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)undecyl] 4-aminocyclohexane-1-carboxylate;hydrochloride?
[11-(4-aminocyclohexanecarbonyl)oxy-1,11-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)undecyl] 4-aminocyclohexane-1-carboxylate;hydrochloride has a molecular weight of 951.51 g/mol, XLogP of 8.90, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(4-aminocyclohexanecarbonyl)oxy-1,11-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)undecyl] 4-aminocyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 10056716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).