7-amino-2-[[(2S,4S,5R)-2,3,5-trihydroxy-4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oct-7-enoic acid

C20H36N2O12 — CID 163658244

IUPAC7-amino-2-[[(2S,4S,5R)-2,3,5-trihydroxy-4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oct-7-enoic acid
SMILESC=C(N)CCCCC(NC[C@]1(O)OC[C@@H](O)[C@H](O[C@@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)C1O)C(=O)O
InChIInChI=1S/C20H36N2O12/c1-9(21)4-2-3-5-10(18(29)30)22-8-20(31)17(28)16(11(24)7-32-20)34-19-15(27)14(26)13(25)12(6-23)33-19/h10-17,19,22-28,31H,1-8,21H2,(H,29,30)/t10?,11-,12?,13-,14-,15?,16+,17?,19+,20+/m1/s1
InChIKeyISCGBQIZDJAATA-FCTZYKBOSA-N
MW496.51 g/mol
LogP-4.31
Rot. Bonds12

About 7-amino-2-[[(2S,4S,5R)-2,3,5-trihydroxy-4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oct-7-enoic acid

7-amino-2-[[(2S,4S,5R)-2,3,5-trihydroxy-4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oct-7-enoic acid (PubChem CID 163658244) has the molecular formula C20H36N2O12 and a molecular weight of 496.51 g/mol. Its IUPAC name is 7-amino-2-[[(2S,4S,5R)-2,3,5-trihydroxy-4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oct-7-enoic acid.

Molecular Properties

Compound Name7-amino-2-[[(2S,4S,5R)-2,3,5-trihydroxy-4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oct-7-enoic acid
PubChem CID163658244
Molecular FormulaC20H36N2O12
Molecular Weight496.51 g/mol
Exact Mass496.23
IUPAC Name7-amino-2-[[(2S,4S,5R)-2,3,5-trihydroxy-4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oct-7-enoic acid
SMILESC=C(N)CCCCC(NC[C@]1(O)OC[C@@H](O)[C@H](O[C@@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)C1O)C(=O)O
InChIInChI=1S/C20H36N2O12/c1-9(21)4-2-3-5-10(18(29)30)22-8-20(31)17(28)16(11(24)7-32-20)34-19-15(27)14(26)13(25)12(6-23)33-19/h10-17,19,22-28,31H,1-8,21H2,(H,29,30)/t10?,11-,12?,13-,14-,15?,16+,17?,19+,20+/m1/s1
InChIKeyISCGBQIZDJAATA-FCTZYKBOSA-N
XLogP-4.31
TPSA244.65 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500496.51
LogP ≤ 5-4.31
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 7-amino-2-[[(2S,4S,5R)-2,3,5-trihydroxy-4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oct-7-enoic acid with MolForge

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Related Compounds

(2S)-3-cyclopropyl-2-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]propanoic acid
CID 71655825
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
CID 2734157
(3S,5S)-2-ethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
CID 59567395
2-(hydroxymethyl)-3-[(4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 135296253
(2S,3S,4S,5S)-2-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 7332594
(2S,3S,4R,5R)-2-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 7332598
(2S,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 99721432
(2R,3S,4R,5R,6S)-2-[(2S,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124905361
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102486295
(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122173797
(2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
CID 71316982
2-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one;2-[[2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one
CID 171379990

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[[(2S,4S,5R)-2,3,5-trihydroxy-4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oct-7-enoic acid?
The IUPAC name of 7-amino-2-[[(2S,4S,5R)-2,3,5-trihydroxy-4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oct-7-enoic acid (CID 163658244) is 7-amino-2-[[(2S,4S,5R)-2,3,5-trihydroxy-4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oct-7-enoic acid.
What is the SMILES notation for 7-amino-2-[[(2S,4S,5R)-2,3,5-trihydroxy-4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oct-7-enoic acid?
The canonical SMILES for 7-amino-2-[[(2S,4S,5R)-2,3,5-trihydroxy-4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oct-7-enoic acid is C=C(N)CCCCC(NC[C@]1(O)OC[C@@H](O)[C@H](O[C@@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)C1O)C(=O)O.
What is the InChIKey of 7-amino-2-[[(2S,4S,5R)-2,3,5-trihydroxy-4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oct-7-enoic acid?
The InChIKey is ISCGBQIZDJAATA-FCTZYKBOSA-N. The full InChI is InChI=1S/C20H36N2O12/c1-9(21)4-2-3-5-10(18(29)30)22-8-20(31)17(28)16(11(24)7-32-20)34-19-15(27)14(26)13(25)12(6-23)33-19/h10-17,19,22-28,31H,1-8,21H2,(H,29,30)/t10?,11-,12?,13-,14-,15?,16+,17?,19+,20+/m1/s1.
What are the key properties of 7-amino-2-[[(2S,4S,5R)-2,3,5-trihydroxy-4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oct-7-enoic acid?
7-amino-2-[[(2S,4S,5R)-2,3,5-trihydroxy-4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oct-7-enoic acid has a molecular weight of 496.51 g/mol, XLogP of -4.31, 12 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[[(2S,4S,5R)-2,3,5-trihydroxy-4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oct-7-enoic acid is sourced from PubChem (CID 163658244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).