(3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol

C18H34O16 — CID 58587171

IUPAC(3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol
SMILESOCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C1O
InChIInChI=1S/C18H34O16/c19-1-5(22)9(24)10(25)6(23)4-31-17-15(30)16(12(27)8(3-21)32-17)34-18-14(29)13(28)11(26)7(2-20)33-18/h5-30H,1-4H2/t5?,6-,7?,8?,9-,10-,11+,12+,13+,14?,15?,16+,17-,18+/m1/s1
InChIKeyDCBXMPLNMKXTFW-WXQAZJLRSA-N
MW506.45 g/mol
LogP-7.94
Rot. Bonds11

About (3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol

(3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol (PubChem CID 58587171) has the molecular formula C18H34O16 and a molecular weight of 506.45 g/mol. Its IUPAC name is (3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol
PubChem CID58587171
Molecular FormulaC18H34O16
Molecular Weight506.45 g/mol
Exact Mass506.18
IUPAC Name(3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol
SMILESOCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C1O
InChIInChI=1S/C18H34O16/c19-1-5(22)9(24)10(25)6(23)4-31-17-15(30)16(12(27)8(3-21)32-17)34-18-14(29)13(28)11(26)7(2-20)33-18/h5-30H,1-4H2/t5?,6-,7?,8?,9-,10-,11+,12+,13+,14?,15?,16+,17-,18+/m1/s1
InChIKeyDCBXMPLNMKXTFW-WXQAZJLRSA-N
XLogP-7.94
TPSA279.68 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 5-7.94
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze (3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 91853294
(2S,3R,4S,5R)-6-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5R,6R)-5-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 91856692
(2S,3R,4S,5S)-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 158355738
6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 160747634
(3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 70822967
(2S,3S,4R,5R)-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 98047598
(2S,3R,4S,5R)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 146672638
(2R,3S,4R)-5-[(2S,3S,4S,5R)-4-[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3-hydroxyoxolan-2-yl]oxypentane-1,2,3,4-tetrol
CID 91847186
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl]acetamide
CID 91857770
N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 91858675
(3R,4R)-4-[(4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 123896129
(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 171126305

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol?
The IUPAC name of (3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol (CID 58587171) is (3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol.
What is the SMILES notation for (3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol?
The canonical SMILES for (3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol is OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C1O.
What is the InChIKey of (3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol?
The InChIKey is DCBXMPLNMKXTFW-WXQAZJLRSA-N. The full InChI is InChI=1S/C18H34O16/c19-1-5(22)9(24)10(25)6(23)4-31-17-15(30)16(12(27)8(3-21)32-17)34-18-14(29)13(28)11(26)7(2-20)33-18/h5-30H,1-4H2/t5?,6-,7?,8?,9-,10-,11+,12+,13+,14?,15?,16+,17-,18+/m1/s1.
What are the key properties of (3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol?
(3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol has a molecular weight of 506.45 g/mol, XLogP of -7.94, 11 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol is sourced from PubChem (CID 58587171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).