(4R,5S,6R,7R)-4-chloro-2-(diethylamino)-4,5,6,7-tetrahydroxy-8-[(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]oxyoctan-3-one

C24H44ClNO16 — CID 142168303

About (4R,5S,6R,7R)-4-chloro-2-(diethylamino)-4,5,6,7-tetrahydroxy-8-[(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]oxyoctan-3-one

(4R,5S,6R,7R)-4-chloro-2-(diethylamino)-4,5,6,7-tetrahydroxy-8-[(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]oxyoctan-3-one (PubChem CID 142168303) has the molecular formula C24H44ClNO16 and a molecular weight of 638.06 g/mol. Its IUPAC name is (4R,5S,6R,7R)-4-chloro-2-(diethylamino)-4,5,6,7-tetrahydroxy-8-[(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]oxyoctan-3-one.

Molecular Properties

• Compound Name: (4R,5S,6R,7R)-4-chloro-2-(diethylamino)-4,5,6,7-tetrahydroxy-8-[(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]oxyoctan-3-one
• PubChem CID: 142168303
• Molecular Formula: C24H44ClNO16
• Molecular Weight: 638.06 g/mol
• Exact Mass: 637.23
• IUPAC Name: (4R,5S,6R,7R)-4-chloro-2-(diethylamino)-4,5,6,7-tetrahydroxy-8-[(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]oxyoctan-3-one
• SMILES: CCN(CC)C(C)C(=O)[C@](O)(Cl)[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
• InChI: InChI=1S/C24H44ClNO16/c1-4-26(5-2)9(3)20(36)24(25,38)21(37)13(29)10(28)7-39-22-19(35)17(33)15(31)12(42-22)8-40-23-18(34)16(32)14(30)11(6-27)41-23/h9-19,21-23,27-35,37-38H,4-8H2,1-3H3/t9?,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22+,23+,24-/m1/s1
• InChIKey: OJYVZWQHYCSQRQ-CXOAGWKQSA-N
• XLogP: -6.06
• TPSA: 279.76 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.06
LogP ≤ 5	-6.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R,7R)-4-chloro-2-(diethylamino)-4,5,6,7-tetrahydroxy-8-[(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]oxyoctan-3-one?

The IUPAC name of (4R,5S,6R,7R)-4-chloro-2-(diethylamino)-4,5,6,7-tetrahydroxy-8-[(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]oxyoctan-3-one (CID 142168303) is (4R,5S,6R,7R)-4-chloro-2-(diethylamino)-4,5,6,7-tetrahydroxy-8-[(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]oxyoctan-3-one.

What is the SMILES notation for (4R,5S,6R,7R)-4-chloro-2-(diethylamino)-4,5,6,7-tetrahydroxy-8-[(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]oxyoctan-3-one?

The canonical SMILES for (4R,5S,6R,7R)-4-chloro-2-(diethylamino)-4,5,6,7-tetrahydroxy-8-[(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]oxyoctan-3-one is CCN(CC)C(C)C(=O)[C@](O)(Cl)[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 (4R,5S,6R,7R)-4-chloro-2-(diethylamino)-4,5,6,7-tetrahydroxy-8-[(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]oxyoctan-3-one?

The InChIKey is OJYVZWQHYCSQRQ-CXOAGWKQSA-N. The full InChI is InChI=1S/C24H44ClNO16/c1-4-26(5-2)9(3)20(36)24(25,38)21(37)13(29)10(28)7-39-22-19(35)17(33)15(31)12(42-22)8-40-23-18(34)16(32)14(30)11(6-27)41-23/h9-19,21-23,27-35,37-38H,4-8H2,1-3H3/t9?,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22+,23+,24-/m1/s1.

What are the key properties of (4R,5S,6R,7R)-4-chloro-2-(diethylamino)-4,5,6,7-tetrahydroxy-8-[(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]oxyoctan-3-one?

(4R,5S,6R,7R)-4-chloro-2-(diethylamino)-4,5,6,7-tetrahydroxy-8-[(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]oxyoctan-3-one has a molecular weight of 638.06 g/mol, XLogP of -6.06, 15 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R,7R)-4-chloro-2-(diethylamino)-4,5,6,7-tetrahydroxy-8-[(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]oxyoctan-3-one is sourced from PubChem (CID 142168303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).