(3S,5R)-3,5,6-trihydroxy-1-(4-methylanilino)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one

C19H29NO10 — CID 58709681

IUPAC(3S,5R)-3,5,6-trihydroxy-1-(4-methylanilino)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
SMILESCc1ccc(NCC(=O)[C@@H](O)C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)cc1
InChIInChI=1S/C19H29NO10/c1-9-2-4-10(5-3-9)20-6-11(23)14(25)18(12(24)7-21)30-19-17(28)16(27)15(26)13(8-22)29-19/h2-5,12-22,24-28H,6-8H2,1H3/t12-,13-,14-,15+,16+,17-,18?,19+/m1/s1
InChIKeyDJYMCGSTTJTKDM-DHMVGOADSA-N
MW431.44 g/mol
LogP-3.12
Rot. Bonds10

About (3S,5R)-3,5,6-trihydroxy-1-(4-methylanilino)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one

(3S,5R)-3,5,6-trihydroxy-1-(4-methylanilino)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one (PubChem CID 58709681) has the molecular formula C19H29NO10 and a molecular weight of 431.44 g/mol. Its IUPAC name is (3S,5R)-3,5,6-trihydroxy-1-(4-methylanilino)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one.

Molecular Properties

Compound Name(3S,5R)-3,5,6-trihydroxy-1-(4-methylanilino)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
PubChem CID58709681
Molecular FormulaC19H29NO10
Molecular Weight431.44 g/mol
Exact Mass431.18
IUPAC Name(3S,5R)-3,5,6-trihydroxy-1-(4-methylanilino)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
SMILESCc1ccc(NCC(=O)[C@@H](O)C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)cc1
InChIInChI=1S/C19H29NO10/c1-9-2-4-10(5-3-9)20-6-11(23)14(25)18(12(24)7-21)30-19-17(28)16(27)15(26)13(8-22)29-19/h2-5,12-22,24-28H,6-8H2,1H3/t12-,13-,14-,15+,16+,17-,18?,19+/m1/s1
InChIKeyDJYMCGSTTJTKDM-DHMVGOADSA-N
XLogP-3.12
TPSA189.17 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500431.44
LogP ≤ 5-3.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (3S,5R)-3,5,6-trihydroxy-1-(4-methylanilino)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5,6-trihydroxy-1-(4-methylanilino)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?
The IUPAC name of (3S,5R)-3,5,6-trihydroxy-1-(4-methylanilino)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one (CID 58709681) is (3S,5R)-3,5,6-trihydroxy-1-(4-methylanilino)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one.
What is the SMILES notation for (3S,5R)-3,5,6-trihydroxy-1-(4-methylanilino)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?
The canonical SMILES for (3S,5R)-3,5,6-trihydroxy-1-(4-methylanilino)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one is Cc1ccc(NCC(=O)[C@@H](O)C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)cc1.
What is the InChIKey of (3S,5R)-3,5,6-trihydroxy-1-(4-methylanilino)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?
The InChIKey is DJYMCGSTTJTKDM-DHMVGOADSA-N. The full InChI is InChI=1S/C19H29NO10/c1-9-2-4-10(5-3-9)20-6-11(23)14(25)18(12(24)7-21)30-19-17(28)16(27)15(26)13(8-22)29-19/h2-5,12-22,24-28H,6-8H2,1H3/t12-,13-,14-,15+,16+,17-,18?,19+/m1/s1.
What are the key properties of (3S,5R)-3,5,6-trihydroxy-1-(4-methylanilino)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?
(3S,5R)-3,5,6-trihydroxy-1-(4-methylanilino)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one has a molecular weight of 431.44 g/mol, XLogP of -3.12, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5,6-trihydroxy-1-(4-methylanilino)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one is sourced from PubChem (CID 58709681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).