(3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C19H33NO12 — CID 11968287

IUPAC(3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H33NO12/c1-6-11(13(25)9(23)5-30-6)20-8-2-7(3-21)18(16(28)12(8)24)32-19-17(29)15(27)14(26)10(4-22)31-19/h2,6,8-29H,3-5H2,1H3/t6-,8+,9+,10-,11-,12+,13-,14-,15+,16-,17-,18-,19?/m1/s1
InChIKeyNNWWIYSSONYLMQ-PAMOOFPVSA-N
MW467.47 g/mol
LogP-5.71
Rot. Bonds6

About (3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11968287) has the molecular formula C19H33NO12 and a molecular weight of 467.47 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11968287
Molecular FormulaC19H33NO12
Molecular Weight467.47 g/mol
Exact Mass467.20
IUPAC Name(3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H33NO12/c1-6-11(13(25)9(23)5-30-6)20-8-2-7(3-21)18(16(28)12(8)24)32-19-17(29)15(27)14(26)10(4-22)31-19/h2,6,8-29H,3-5H2,1H3/t6-,8+,9+,10-,11-,12+,13-,14-,15+,16-,17-,18-,19?/m1/s1
InChIKeyNNWWIYSSONYLMQ-PAMOOFPVSA-N
XLogP-5.71
TPSA221.79 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500467.47
LogP ≤ 5-5.71
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11968287) is (3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NNWWIYSSONYLMQ-PAMOOFPVSA-N. The full InChI is InChI=1S/C19H33NO12/c1-6-11(13(25)9(23)5-30-6)20-8-2-7(3-21)18(16(28)12(8)24)32-19-17(29)15(27)14(26)10(4-22)31-19/h2,6,8-29H,3-5H2,1H3/t6-,8+,9+,10-,11-,12+,13-,14-,15+,16-,17-,18-,19?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 467.47 g/mol, XLogP of -5.71, 6 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11968287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).