(2R,3R,4R,5R)-2,5-bis[(2R,3R,4S,5R,6S)-6-(dihydroxymethyl)-3,4,5-trihydroxy-3-naphthalen-1-yloxan-2-yl]oxane-2,3,4,5-tetrol

C37H42O17 — CID 69304495

IUPAC(2R,3R,4R,5R)-2,5-bis[(2R,3R,4S,5R,6S)-6-(dihydroxymethyl)-3,4,5-trihydroxy-3-naphthalen-1-yloxan-2-yl]oxane-2,3,4,5-tetrol
SMILESOC(O)[C@H]1O[C@@H]([C@@]2(O)CO[C@@](O)([C@@H]3O[C@H](C(O)O)[C@H](O)[C@H](O)[C@]3(O)c3cccc4ccccc34)[C@H](O)[C@H]2O)[C@@](O)(c2cccc3ccccc23)[C@@H](O)[C@H]1O
InChIInChI=1S/C37H42O17/c38-22-24(30(44)45)53-32(35(49,26(22)40)20-13-5-9-16-7-1-3-11-18(16)20)34(48)15-52-37(51,29(43)28(34)42)33-36(50,27(41)23(39)25(54-33)31(46)47)21-14-6-10-17-8-2-4-12-19(17)21/h1-14,22-33,38-51H,15H2/t22-,23-,24-,25-,26-,27-,28+,29+,32-,33+,34+,35+,36+,37+/m0/s1
InChIKeyOLHZZCQVSPJPFO-ZOUYZLGWSA-N
MW758.73 g/mol
LogP-4.16
Rot. Bonds6

About (2R,3R,4R,5R)-2,5-bis[(2R,3R,4S,5R,6S)-6-(dihydroxymethyl)-3,4,5-trihydroxy-3-naphthalen-1-yloxan-2-yl]oxane-2,3,4,5-tetrol

(2R,3R,4R,5R)-2,5-bis[(2R,3R,4S,5R,6S)-6-(dihydroxymethyl)-3,4,5-trihydroxy-3-naphthalen-1-yloxan-2-yl]oxane-2,3,4,5-tetrol (PubChem CID 69304495) has the molecular formula C37H42O17 and a molecular weight of 758.73 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2,5-bis[(2R,3R,4S,5R,6S)-6-(dihydroxymethyl)-3,4,5-trihydroxy-3-naphthalen-1-yloxan-2-yl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2,5-bis[(2R,3R,4S,5R,6S)-6-(dihydroxymethyl)-3,4,5-trihydroxy-3-naphthalen-1-yloxan-2-yl]oxane-2,3,4,5-tetrol
PubChem CID69304495
Molecular FormulaC37H42O17
Molecular Weight758.73 g/mol
Exact Mass758.24
IUPAC Name(2R,3R,4R,5R)-2,5-bis[(2R,3R,4S,5R,6S)-6-(dihydroxymethyl)-3,4,5-trihydroxy-3-naphthalen-1-yloxan-2-yl]oxane-2,3,4,5-tetrol
SMILESOC(O)[C@H]1O[C@@H]([C@@]2(O)CO[C@@](O)([C@@H]3O[C@H](C(O)O)[C@H](O)[C@H](O)[C@]3(O)c3cccc4ccccc34)[C@H](O)[C@H]2O)[C@@](O)(c2cccc3ccccc23)[C@@H](O)[C@H]1O
InChIInChI=1S/C37H42O17/c38-22-24(30(44)45)53-32(35(49,26(22)40)20-13-5-9-16-7-1-3-11-18(16)20)34(48)15-52-37(51,29(43)28(34)42)33-36(50,27(41)23(39)25(54-33)31(46)47)21-14-6-10-17-8-2-4-12-19(17)21/h1-14,22-33,38-51H,15H2/t22-,23-,24-,25-,26-,27-,28+,29+,32-,33+,34+,35+,36+,37+/m0/s1
InChIKeyOLHZZCQVSPJPFO-ZOUYZLGWSA-N
XLogP-4.16
TPSA310.91 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.73
LogP ≤ 5-4.16
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2,5-bis[(2R,3R,4S,5R,6S)-6-(dihydroxymethyl)-3,4,5-trihydroxy-3-naphthalen-1-yloxan-2-yl]oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3R,4R,5R)-2,5-bis[(2R,3R,4S,5R,6S)-6-(dihydroxymethyl)-3,4,5-trihydroxy-3-naphthalen-1-yloxan-2-yl]oxane-2,3,4,5-tetrol (CID 69304495) is (2R,3R,4R,5R)-2,5-bis[(2R,3R,4S,5R,6S)-6-(dihydroxymethyl)-3,4,5-trihydroxy-3-naphthalen-1-yloxan-2-yl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4R,5R)-2,5-bis[(2R,3R,4S,5R,6S)-6-(dihydroxymethyl)-3,4,5-trihydroxy-3-naphthalen-1-yloxan-2-yl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4R,5R)-2,5-bis[(2R,3R,4S,5R,6S)-6-(dihydroxymethyl)-3,4,5-trihydroxy-3-naphthalen-1-yloxan-2-yl]oxane-2,3,4,5-tetrol is OC(O)[C@H]1O[C@@H]([C@@]2(O)CO[C@@](O)([C@@H]3O[C@H](C(O)O)[C@H](O)[C@H](O)[C@]3(O)c3cccc4ccccc34)[C@H](O)[C@H]2O)[C@@](O)(c2cccc3ccccc23)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-2,5-bis[(2R,3R,4S,5R,6S)-6-(dihydroxymethyl)-3,4,5-trihydroxy-3-naphthalen-1-yloxan-2-yl]oxane-2,3,4,5-tetrol?
The InChIKey is OLHZZCQVSPJPFO-ZOUYZLGWSA-N. The full InChI is InChI=1S/C37H42O17/c38-22-24(30(44)45)53-32(35(49,26(22)40)20-13-5-9-16-7-1-3-11-18(16)20)34(48)15-52-37(51,29(43)28(34)42)33-36(50,27(41)23(39)25(54-33)31(46)47)21-14-6-10-17-8-2-4-12-19(17)21/h1-14,22-33,38-51H,15H2/t22-,23-,24-,25-,26-,27-,28+,29+,32-,33+,34+,35+,36+,37+/m0/s1.
What are the key properties of (2R,3R,4R,5R)-2,5-bis[(2R,3R,4S,5R,6S)-6-(dihydroxymethyl)-3,4,5-trihydroxy-3-naphthalen-1-yloxan-2-yl]oxane-2,3,4,5-tetrol?
(2R,3R,4R,5R)-2,5-bis[(2R,3R,4S,5R,6S)-6-(dihydroxymethyl)-3,4,5-trihydroxy-3-naphthalen-1-yloxan-2-yl]oxane-2,3,4,5-tetrol has a molecular weight of 758.73 g/mol, XLogP of -4.16, 6 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2,5-bis[(2R,3R,4S,5R,6S)-6-(dihydroxymethyl)-3,4,5-trihydroxy-3-naphthalen-1-yloxan-2-yl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 69304495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).