2-[3-[6-(2-aminoethyl)-4,5-bis(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-[2-[6-(azidomethyl)-4-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-6-methoxy-3,5-bis(methylamino)cyclohexyl]oxy-4-methoxyoxolan-2-yl]ethanol

C34H66N8O12 — CID 58372983

IUPAC2-[3-[6-(2-aminoethyl)-4,5-bis(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-[2-[6-(azidomethyl)-4-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-6-methoxy-3,5-bis(methylamino)cyclohexyl]oxy-4-methoxyoxolan-2-yl]ethanol
SMILESCNC1CC(NC)C(OC2OC(CN=[N+]=[N-])CC(CO)C2NC)C(OC2OC(CCO)C(OC3OC(CCN)C(CO)C(CO)C3NC)C2OC)C1OC
InChIInChI=1S/C34H66N8O12/c1-37-21-12-22(38-2)28(52-32-25(39-3)17(14-44)11-18(49-32)13-41-42-36)30(27(21)47-5)54-34-31(48-6)29(24(51-34)8-10-43)53-33-26(40-4)20(16-46)19(15-45)23(50-33)7-9-35/h17-34,37-40,43-46H,7-16,35H2,1-6H3
InChIKeyZAQVUFCJGNSQFJ-UHFFFAOYSA-N
MW778.95 g/mol
LogP-2.64
Rot. Bonds21

About 2-[3-[6-(2-aminoethyl)-4,5-bis(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-[2-[6-(azidomethyl)-4-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-6-methoxy-3,5-bis(methylamino)cyclohexyl]oxy-4-methoxyoxolan-2-yl]ethanol

2-[3-[6-(2-aminoethyl)-4,5-bis(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-[2-[6-(azidomethyl)-4-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-6-methoxy-3,5-bis(methylamino)cyclohexyl]oxy-4-methoxyoxolan-2-yl]ethanol (PubChem CID 58372983) has the molecular formula C34H66N8O12 and a molecular weight of 778.95 g/mol. Its IUPAC name is 2-[3-[6-(2-aminoethyl)-4,5-bis(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-[2-[6-(azidomethyl)-4-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-6-methoxy-3,5-bis(methylamino)cyclohexyl]oxy-4-methoxyoxolan-2-yl]ethanol.

Molecular Properties

Compound Name2-[3-[6-(2-aminoethyl)-4,5-bis(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-[2-[6-(azidomethyl)-4-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-6-methoxy-3,5-bis(methylamino)cyclohexyl]oxy-4-methoxyoxolan-2-yl]ethanol
PubChem CID58372983
Molecular FormulaC34H66N8O12
Molecular Weight778.95 g/mol
Exact Mass778.48
IUPAC Name2-[3-[6-(2-aminoethyl)-4,5-bis(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-[2-[6-(azidomethyl)-4-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-6-methoxy-3,5-bis(methylamino)cyclohexyl]oxy-4-methoxyoxolan-2-yl]ethanol
SMILESCNC1CC(NC)C(OC2OC(CN=[N+]=[N-])CC(CO)C2NC)C(OC2OC(CCO)C(OC3OC(CCN)C(CO)C(CO)C3NC)C2OC)C1OC
InChIInChI=1S/C34H66N8O12/c1-37-21-12-22(38-2)28(52-32-25(39-3)17(14-44)11-18(49-32)13-41-42-36)30(27(21)47-5)54-34-31(48-6)29(24(51-34)8-10-43)53-33-26(40-4)20(16-46)19(15-45)23(50-33)7-9-35/h17-34,37-40,43-46H,7-16,35H2,1-6H3
InChIKeyZAQVUFCJGNSQFJ-UHFFFAOYSA-N
XLogP-2.64
TPSA277.66 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.95
LogP ≤ 5-2.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-[3-[6-(2-aminoethyl)-4,5-bis(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-[2-[6-(azidomethyl)-4-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-6-methoxy-3,5-bis(methylamino)cyclohexyl]oxy-4-methoxyoxolan-2-yl]ethanol with MolForge

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Related Compounds

5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(azidomethyl)-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;[2-(2-aminoethyl)-6-[2-(azidomethyl)-5-[2-[4,5-bis(hydroxymethyl)-3-(methylamino)-6-(methylaminomethyl)oxan-2-yl]oxy-6-methoxy-3,5-bis(methylamino)cyclohexyl]oxy-4-methoxyoxolan-3-yl]oxy-4-(hydroxymethyl)-5-(methylamino)oxan-3-yl]methanol;tert-butyl N-[3-[5-(azidomethyl)-4-[4,5-dihydroxy-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate;tert-butyl N-[3-[4-[4,5-dihydroxy-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate;tert-butyl N-[3-[4-[4,5-dihydroxy-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-(tritiomethyl)oxolan-2-yl]oxy-2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate;sulfinylphosphane
CID 158752627
(2R,3S,4S,5R,6S)-2-(azidomethyl)-3,4,5,6-tetramethoxyoxane
CID 101153108
(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-6-(2-aminoethyl)oxane-3,4,5-triol
CID 67806284
[(1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneamino)-5-[(2S,3R,4S,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate
CID 11953798
[(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49S)-10,15-bis(azidomethyl)-20,25,30,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol
CID 21456550
[(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate
CID 91093557
(3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trimethoxyoxan-2-ol
CID 101153112
phenyl N-[(2R,3R,4S,6S)-6-(azidomethyl)-2-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenoxycarbonylamino)-6-[(phenoxycarbonylamino)methyl]oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenoxycarbonylamino)cyclohexyl]oxy-4-[tert-butyl(dimethyl)silyl]oxyoxan-3-yl]carbamate
CID 25050957
3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol
CID 3056186
N-[5-[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 59022417
[(2S,3S,4R,5R,6R)-2-(2-aminoethyl)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3-methoxy-6-(methoxymethyl)oxan-4-yl] sulfate
CID 23246767
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-(5-aminopentoxy)-2-(azidomethyl)-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 145022009

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(2-aminoethyl)-4,5-bis(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-[2-[6-(azidomethyl)-4-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-6-methoxy-3,5-bis(methylamino)cyclohexyl]oxy-4-methoxyoxolan-2-yl]ethanol?
The IUPAC name of 2-[3-[6-(2-aminoethyl)-4,5-bis(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-[2-[6-(azidomethyl)-4-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-6-methoxy-3,5-bis(methylamino)cyclohexyl]oxy-4-methoxyoxolan-2-yl]ethanol (CID 58372983) is 2-[3-[6-(2-aminoethyl)-4,5-bis(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-[2-[6-(azidomethyl)-4-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-6-methoxy-3,5-bis(methylamino)cyclohexyl]oxy-4-methoxyoxolan-2-yl]ethanol.
What is the SMILES notation for 2-[3-[6-(2-aminoethyl)-4,5-bis(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-[2-[6-(azidomethyl)-4-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-6-methoxy-3,5-bis(methylamino)cyclohexyl]oxy-4-methoxyoxolan-2-yl]ethanol?
The canonical SMILES for 2-[3-[6-(2-aminoethyl)-4,5-bis(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-[2-[6-(azidomethyl)-4-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-6-methoxy-3,5-bis(methylamino)cyclohexyl]oxy-4-methoxyoxolan-2-yl]ethanol is CNC1CC(NC)C(OC2OC(CN=[N+]=[N-])CC(CO)C2NC)C(OC2OC(CCO)C(OC3OC(CCN)C(CO)C(CO)C3NC)C2OC)C1OC.
What is the InChIKey of 2-[3-[6-(2-aminoethyl)-4,5-bis(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-[2-[6-(azidomethyl)-4-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-6-methoxy-3,5-bis(methylamino)cyclohexyl]oxy-4-methoxyoxolan-2-yl]ethanol?
The InChIKey is ZAQVUFCJGNSQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66N8O12/c1-37-21-12-22(38-2)28(52-32-25(39-3)17(14-44)11-18(49-32)13-41-42-36)30(27(21)47-5)54-34-31(48-6)29(24(51-34)8-10-43)53-33-26(40-4)20(16-46)19(15-45)23(50-33)7-9-35/h17-34,37-40,43-46H,7-16,35H2,1-6H3.
What are the key properties of 2-[3-[6-(2-aminoethyl)-4,5-bis(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-[2-[6-(azidomethyl)-4-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-6-methoxy-3,5-bis(methylamino)cyclohexyl]oxy-4-methoxyoxolan-2-yl]ethanol?
2-[3-[6-(2-aminoethyl)-4,5-bis(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-[2-[6-(azidomethyl)-4-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-6-methoxy-3,5-bis(methylamino)cyclohexyl]oxy-4-methoxyoxolan-2-yl]ethanol has a molecular weight of 778.95 g/mol, XLogP of -2.64, 21 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(2-aminoethyl)-4,5-bis(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-[2-[6-(azidomethyl)-4-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-6-methoxy-3,5-bis(methylamino)cyclohexyl]oxy-4-methoxyoxolan-2-yl]ethanol is sourced from PubChem (CID 58372983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).