(3S,4S,5R,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one;hydrobromide

C34H37BrO6 — CID 66631395

IUPAC(3S,4S,5R,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one;hydrobromide
SMILESBr.O=C(Cc1ccccc1)[C@@](Cc1ccccc1)(OCc1ccccc1)[C@](O)(Cc1ccccc1)[C@H](O)[C@H](O)CO
InChIInChI=1S/C34H36O6.BrH/c35-24-30(36)32(38)33(39,22-27-15-7-2-8-16-27)34(23-28-17-9-3-10-18-28,40-25-29-19-11-4-12-20-29)31(37)21-26-13-5-1-6-14-26;/h1-20,30,32,35-36,38-39H,21-25H2;1H/t30-,32-,33+,34-;/m1./s1
InChIKeyNPXXQBORYOWNFF-PAJOISSBSA-N
MW621.57 g/mol
LogP4.26
Rot. Bonds14

About (3S,4S,5R,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one;hydrobromide

(3S,4S,5R,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one;hydrobromide (PubChem CID 66631395) has the molecular formula C34H37BrO6 and a molecular weight of 621.57 g/mol. Its IUPAC name is (3S,4S,5R,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one;hydrobromide.

Molecular Properties

Compound Name(3S,4S,5R,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one;hydrobromide
PubChem CID66631395
Molecular FormulaC34H37BrO6
Molecular Weight621.57 g/mol
Exact Mass620.18
IUPAC Name(3S,4S,5R,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one;hydrobromide
SMILESBr.O=C(Cc1ccccc1)[C@@](Cc1ccccc1)(OCc1ccccc1)[C@](O)(Cc1ccccc1)[C@H](O)[C@H](O)CO
InChIInChI=1S/C34H36O6.BrH/c35-24-30(36)32(38)33(39,22-27-15-7-2-8-16-27)34(23-28-17-9-3-10-18-28,40-25-29-19-11-4-12-20-29)31(37)21-26-13-5-1-6-14-26;/h1-20,30,32,35-36,38-39H,21-25H2;1H/t30-,32-,33+,34-;/m1./s1
InChIKeyNPXXQBORYOWNFF-PAJOISSBSA-N
XLogP4.26
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.57
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one;hydrobromide?
The IUPAC name of (3S,4S,5R,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one;hydrobromide (CID 66631395) is (3S,4S,5R,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one;hydrobromide.
What is the SMILES notation for (3S,4S,5R,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one;hydrobromide?
The canonical SMILES for (3S,4S,5R,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one;hydrobromide is Br.O=C(Cc1ccccc1)[C@@](Cc1ccccc1)(OCc1ccccc1)[C@](O)(Cc1ccccc1)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4S,5R,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one;hydrobromide?
The InChIKey is NPXXQBORYOWNFF-PAJOISSBSA-N. The full InChI is InChI=1S/C34H36O6.BrH/c35-24-30(36)32(38)33(39,22-27-15-7-2-8-16-27)34(23-28-17-9-3-10-18-28,40-25-29-19-11-4-12-20-29)31(37)21-26-13-5-1-6-14-26;/h1-20,30,32,35-36,38-39H,21-25H2;1H/t30-,32-,33+,34-;/m1./s1.
What are the key properties of (3S,4S,5R,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one;hydrobromide?
(3S,4S,5R,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one;hydrobromide has a molecular weight of 621.57 g/mol, XLogP of 4.26, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one;hydrobromide is sourced from PubChem (CID 66631395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).