(3R,4S,5R,6R)-1-(diethylamino)-3,4,5,6-tetrahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-one

C23H43NO16 — CID 172636238

IUPAC(3R,4S,5R,6R)-1-(diethylamino)-3,4,5,6-tetrahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-one
SMILESCCN(CC)CC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H43NO16/c1-3-24(4-2)5-9(26)13(28)17(32)14(29)10(27)7-37-22-21(36)19(34)16(31)12(40-22)8-38-23-20(35)18(33)15(30)11(6-25)39-23/h10-23,25,27-36H,3-8H2,1-2H3/t10-,11-,12-,13+,14-,15-,16-,17-,18+,19+,20-,21-,22+,23+/m1/s1
InChIKeyQWKRRUXVWXFXPN-SQWQYWTQSA-N
MW589.59 g/mol
LogP-7.02
Rot. Bonds15

About (3R,4S,5R,6R)-1-(diethylamino)-3,4,5,6-tetrahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-one

(3R,4S,5R,6R)-1-(diethylamino)-3,4,5,6-tetrahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-one (PubChem CID 172636238) has the molecular formula C23H43NO16 and a molecular weight of 589.59 g/mol. Its IUPAC name is (3R,4S,5R,6R)-1-(diethylamino)-3,4,5,6-tetrahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6R)-1-(diethylamino)-3,4,5,6-tetrahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-one
PubChem CID172636238
Molecular FormulaC23H43NO16
Molecular Weight589.59 g/mol
Exact Mass589.26
IUPAC Name(3R,4S,5R,6R)-1-(diethylamino)-3,4,5,6-tetrahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-one
SMILESCCN(CC)CC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H43NO16/c1-3-24(4-2)5-9(26)13(28)17(32)14(29)10(27)7-37-22-21(36)19(34)16(31)12(40-22)8-38-23-20(35)18(33)15(30)11(6-25)39-23/h10-23,25,27-36H,3-8H2,1-2H3/t10-,11-,12-,13+,14-,15-,16-,17-,18+,19+,20-,21-,22+,23+/m1/s1
InChIKeyQWKRRUXVWXFXPN-SQWQYWTQSA-N
XLogP-7.02
TPSA279.76 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.59
LogP ≤ 5-7.02
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Analyze (3R,4S,5R,6R)-1-(diethylamino)-3,4,5,6-tetrahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-1-(diethylamino)-3,4,5,6-tetrahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-one?
The IUPAC name of (3R,4S,5R,6R)-1-(diethylamino)-3,4,5,6-tetrahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-one (CID 172636238) is (3R,4S,5R,6R)-1-(diethylamino)-3,4,5,6-tetrahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-one.
What is the SMILES notation for (3R,4S,5R,6R)-1-(diethylamino)-3,4,5,6-tetrahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-one?
The canonical SMILES for (3R,4S,5R,6R)-1-(diethylamino)-3,4,5,6-tetrahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-one is CCN(CC)CC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-1-(diethylamino)-3,4,5,6-tetrahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-one?
The InChIKey is QWKRRUXVWXFXPN-SQWQYWTQSA-N. The full InChI is InChI=1S/C23H43NO16/c1-3-24(4-2)5-9(26)13(28)17(32)14(29)10(27)7-37-22-21(36)19(34)16(31)12(40-22)8-38-23-20(35)18(33)15(30)11(6-25)39-23/h10-23,25,27-36H,3-8H2,1-2H3/t10-,11-,12-,13+,14-,15-,16-,17-,18+,19+,20-,21-,22+,23+/m1/s1.
What are the key properties of (3R,4S,5R,6R)-1-(diethylamino)-3,4,5,6-tetrahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-one?
(3R,4S,5R,6R)-1-(diethylamino)-3,4,5,6-tetrahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-one has a molecular weight of 589.59 g/mol, XLogP of -7.02, 15 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-1-(diethylamino)-3,4,5,6-tetrahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-one is sourced from PubChem (CID 172636238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).