[6-hydroxy-3,4-bis[3-[hydroxy(oxido)amino]propanoyloxy]-5-prop-2-enoyloxyoxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate

C18H26N3O16-3 — CID 163150706

IUPAC[6-hydroxy-3,4-bis[3-[hydroxy(oxido)amino]propanoyloxy]-5-prop-2-enoyloxyoxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate
SMILESC=CC(=O)OC1C(O)OC(COC(=O)CCN([O-])O)C(OC(=O)CCN([O-])O)C1OC(=O)CCN([O-])O
InChIInChI=1S/C18H26N3O16/c1-2-11(22)35-17-16(37-14(25)5-8-21(31)32)15(36-13(24)4-7-20(29)30)10(34-18(17)26)9-33-12(23)3-6-19(27)28/h2,10,15-18,26-27,29,31H,1,3-9H2/q-3
InChIKeyZTJQLLVEKZKXOP-UHFFFAOYSA-N
MW540.41 g/mol
LogP-2.09
Rot. Bonds15

About [6-hydroxy-3,4-bis[3-[hydroxy(oxido)amino]propanoyloxy]-5-prop-2-enoyloxyoxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate

[6-hydroxy-3,4-bis[3-[hydroxy(oxido)amino]propanoyloxy]-5-prop-2-enoyloxyoxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate (PubChem CID 163150706) has the molecular formula C18H26N3O16-3 and a molecular weight of 540.41 g/mol. Its IUPAC name is [6-hydroxy-3,4-bis[3-[hydroxy(oxido)amino]propanoyloxy]-5-prop-2-enoyloxyoxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate.

Molecular Properties

Compound Name[6-hydroxy-3,4-bis[3-[hydroxy(oxido)amino]propanoyloxy]-5-prop-2-enoyloxyoxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate
PubChem CID163150706
Molecular FormulaC18H26N3O16-3
Molecular Weight540.41 g/mol
Exact Mass540.13
IUPAC Name[6-hydroxy-3,4-bis[3-[hydroxy(oxido)amino]propanoyloxy]-5-prop-2-enoyloxyoxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate
SMILESC=CC(=O)OC1C(O)OC(COC(=O)CCN([O-])O)C(OC(=O)CCN([O-])O)C1OC(=O)CCN([O-])O
InChIInChI=1S/C18H26N3O16/c1-2-11(22)35-17-16(37-14(25)5-8-21(31)32)15(36-13(24)4-7-20(29)30)10(34-18(17)26)9-33-12(23)3-6-19(27)28/h2,10,15-18,26-27,29,31H,1,3-9H2/q-3
InChIKeyZTJQLLVEKZKXOP-UHFFFAOYSA-N
XLogP-2.09
TPSA274.25 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.41
LogP ≤ 5-2.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5S,6R)-3,4,5-tris[3-(dihydroxyamino)propanoyloxy]-6-hydroxyoxan-2-yl]methyl 3-(dihydroxyamino)propanoate
CID 163157127
[3,5-dihydroxy-4,6-bis[3-[hydroxy(oxido)amino]propanoyloxy]oxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate
CID 163180208
[(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 165379660
[(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate
CID 89200516
[(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate
CID 153365530
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate
CID 67368162
1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate
CID 10033376
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(2R,3S,4R,6S)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl butanoate
CID 86272045

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-3,4-bis[3-[hydroxy(oxido)amino]propanoyloxy]-5-prop-2-enoyloxyoxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate?
The IUPAC name of [6-hydroxy-3,4-bis[3-[hydroxy(oxido)amino]propanoyloxy]-5-prop-2-enoyloxyoxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate (CID 163150706) is [6-hydroxy-3,4-bis[3-[hydroxy(oxido)amino]propanoyloxy]-5-prop-2-enoyloxyoxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate.
What is the SMILES notation for [6-hydroxy-3,4-bis[3-[hydroxy(oxido)amino]propanoyloxy]-5-prop-2-enoyloxyoxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate?
The canonical SMILES for [6-hydroxy-3,4-bis[3-[hydroxy(oxido)amino]propanoyloxy]-5-prop-2-enoyloxyoxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate is C=CC(=O)OC1C(O)OC(COC(=O)CCN([O-])O)C(OC(=O)CCN([O-])O)C1OC(=O)CCN([O-])O.
What is the InChIKey of [6-hydroxy-3,4-bis[3-[hydroxy(oxido)amino]propanoyloxy]-5-prop-2-enoyloxyoxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate?
The InChIKey is ZTJQLLVEKZKXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N3O16/c1-2-11(22)35-17-16(37-14(25)5-8-21(31)32)15(36-13(24)4-7-20(29)30)10(34-18(17)26)9-33-12(23)3-6-19(27)28/h2,10,15-18,26-27,29,31H,1,3-9H2/q-3.
What are the key properties of [6-hydroxy-3,4-bis[3-[hydroxy(oxido)amino]propanoyloxy]-5-prop-2-enoyloxyoxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate?
[6-hydroxy-3,4-bis[3-[hydroxy(oxido)amino]propanoyloxy]-5-prop-2-enoyloxyoxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate has a molecular weight of 540.41 g/mol, XLogP of -2.09, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-3,4-bis[3-[hydroxy(oxido)amino]propanoyloxy]-5-prop-2-enoyloxyoxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate is sourced from PubChem (CID 163150706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).