(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-nitro-4-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol

C24H33NO12 — CID 90365572

IUPAC(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-nitro-4-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol
SMILESO=[N+]([O-])c1cc(/C=C/C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)ccc1/C=C/C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H33NO12/c26-10-17-21(30)23(32)19(28)15(36-17)5-1-3-12-7-8-13(14(9-12)25(34)35)4-2-6-16-20(29)24(33)22(31)18(11-27)37-16/h1-4,7-9,15-24,26-33H,5-6,10-11H2/b3-1+,4-2+/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyFYVZDCRKYMAWOQ-JBXBIGHCSA-N
MW527.52 g/mol
LogP-1.91
Rot. Bonds9

About (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-nitro-4-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-nitro-4-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol (PubChem CID 90365572) has the molecular formula C24H33NO12 and a molecular weight of 527.52 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-nitro-4-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-nitro-4-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol
PubChem CID90365572
Molecular FormulaC24H33NO12
Molecular Weight527.52 g/mol
Exact Mass527.20
IUPAC Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-nitro-4-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol
SMILESO=[N+]([O-])c1cc(/C=C/C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)ccc1/C=C/C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H33NO12/c26-10-17-21(30)23(32)19(28)15(36-17)5-1-3-12-7-8-13(14(9-12)25(34)35)4-2-6-16-20(29)24(33)22(31)18(11-27)37-16/h1-4,7-9,15-24,26-33H,5-6,10-11H2/b3-1+,4-2+/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyFYVZDCRKYMAWOQ-JBXBIGHCSA-N
XLogP-1.91
TPSA223.44 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 5-1.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-nitro-4-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-nitro-4-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-nitro-4-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol (CID 90365572) is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-nitro-4-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-nitro-4-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-nitro-4-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol is O=[N+]([O-])c1cc(/C=C/C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)ccc1/C=C/C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-nitro-4-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol?
The InChIKey is FYVZDCRKYMAWOQ-JBXBIGHCSA-N. The full InChI is InChI=1S/C24H33NO12/c26-10-17-21(30)23(32)19(28)15(36-17)5-1-3-12-7-8-13(14(9-12)25(34)35)4-2-6-16-20(29)24(33)22(31)18(11-27)37-16/h1-4,7-9,15-24,26-33H,5-6,10-11H2/b3-1+,4-2+/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-nitro-4-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-nitro-4-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol has a molecular weight of 527.52 g/mol, XLogP of -1.91, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-nitro-4-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol is sourced from PubChem (CID 90365572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).