acetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

C26H52N4O19 — CID 11262648

IUPACacetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NC[C@@H]1O[C@H](O[C@@H]2C(O)[C@H](O[C@@H]3O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](N)C[C@H]2N)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H36N4O11.4C2H4O2/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(21)1-5(22)16(14(15)29)33-18-13(28)11(26)9(24)7(3-20)31-18;4*1-2(3)4/h4-18,23-29H,1-3,19-22H2;4*1H3,(H,3,4)/t4-,5+,6-,7-,8-,9-,10+,11+,12-,13-,14?,15+,16-,17-,18+;;;;/m0..../s1
InChIKeyZXCGRAYCFMSJCZ-XTZIJOETSA-N
MW724.71 g/mol
LogP-6.93
Rot. Bonds6

About acetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

acetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (PubChem CID 11262648) has the molecular formula C26H52N4O19 and a molecular weight of 724.71 g/mol. Its IUPAC name is acetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Nameacetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
PubChem CID11262648
Molecular FormulaC26H52N4O19
Molecular Weight724.71 g/mol
Exact Mass724.32
IUPAC Nameacetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NC[C@@H]1O[C@H](O[C@@H]2C(O)[C@H](O[C@@H]3O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](N)C[C@H]2N)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H36N4O11.4C2H4O2/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(21)1-5(22)16(14(15)29)33-18-13(28)11(26)9(24)7(3-20)31-18;4*1-2(3)4/h4-18,23-29H,1-3,19-22H2;4*1H3,(H,3,4)/t4-,5+,6-,7-,8-,9-,10+,11+,12-,13-,14?,15+,16-,17-,18+;;;;/m0..../s1
InChIKeyZXCGRAYCFMSJCZ-XTZIJOETSA-N
XLogP-6.93
TPSA431.81 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.71
LogP ≤ 5-6.93
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1019

Analyze acetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 11297108
2-(aminomethyl)-6-[4,6-diamino-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyoxane-3,4,5-triol
CID 78052415
(2R,3R,4S,5R,6R)-5-amino-6-(aminomethyl)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 11420275
(3R,5R,6S)-2-(aminomethyl)-6-[(1S,3S,4S)-4,6-diamino-3-[(3S,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 140574948
(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 11540314
(2S,3S,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 124747527
(3R,4S,6S)-2-(aminomethyl)-6-[(1R,4S,6R)-4,6-diamino-3-[(2R,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 53384893
6-[(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 170455349
(2R,3S,4S,5R,6S)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6S)-4-amino-6-(difluoromethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 44518461
(2R,3S,4S,5R,6S)-2-(aminomethyl)-6-[(1R,2R,4R,5R)-2,4-diamino-5-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxyoxane-3,4,5-triol
CID 11216246
[(2R,4R,5R)-4-amino-6-[(1R,2R)-4,6-diamino-3-[(2R,4S,5S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl octanoate
CID 71105047
acetic acid;(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4S,5S,6S)-3,5-diamino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 25104844

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The IUPAC name of acetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (CID 11262648) is acetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol.
What is the SMILES notation for acetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The canonical SMILES for acetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NC[C@@H]1O[C@H](O[C@@H]2C(O)[C@H](O[C@@H]3O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](N)C[C@H]2N)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of acetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The InChIKey is ZXCGRAYCFMSJCZ-XTZIJOETSA-N. The full InChI is InChI=1S/C18H36N4O11.4C2H4O2/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(21)1-5(22)16(14(15)29)33-18-13(28)11(26)9(24)7(3-20)31-18;4*1-2(3)4/h4-18,23-29H,1-3,19-22H2;4*1H3,(H,3,4)/t4-,5+,6-,7-,8-,9-,10+,11+,12-,13-,14?,15+,16-,17-,18+;;;;/m0..../s1.
What are the key properties of acetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
acetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol has a molecular weight of 724.71 g/mol, XLogP of -6.93, 6 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 11262648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).