(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,3S)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

C28H38O14 — CID 10722258

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,3S)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCOc1cccc2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c3c(c(O)c12)[C@@H](C)O[C@@H](C)C3
InChIInChI=1S/C28H38O14/c1-10-7-13-17(11(2)39-10)21(32)18-12(5-4-6-14(18)37-3)26(13)42-28-25(36)23(34)20(31)16(41-28)9-38-27-24(35)22(33)19(30)15(8-29)40-27/h4-6,10-11,15-16,19-20,22-25,27-36H,7-9H2,1-3H3/t10-,11+,15+,16+,19+,20+,22-,23-,24+,25+,27+,28-/m0/s1
InChIKeyDQADLVALMLHXPO-GTGDIFRNSA-N
MW598.60 g/mol
LogP-1.42
Rot. Bonds7

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,3S)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,3S)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 10722258) has the molecular formula C28H38O14 and a molecular weight of 598.60 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,3S)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,3S)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID10722258
Molecular FormulaC28H38O14
Molecular Weight598.60 g/mol
Exact Mass598.23
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,3S)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCOc1cccc2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c3c(c(O)c12)[C@@H](C)O[C@@H](C)C3
InChIInChI=1S/C28H38O14/c1-10-7-13-17(11(2)39-10)21(32)18-12(5-4-6-14(18)37-3)26(13)42-28-25(36)23(34)20(31)16(41-28)9-38-27-24(35)22(33)19(30)15(8-29)40-27/h4-6,10-11,15-16,19-20,22-25,27-36H,7-9H2,1-3H3/t10-,11+,15+,16+,19+,20+,22-,23-,24+,25+,27+,28-/m0/s1
InChIKeyDQADLVALMLHXPO-GTGDIFRNSA-N
XLogP-1.42
TPSA217.22 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.60
LogP ≤ 5-1.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,3S)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(beta-D-Glucopyranosyloxy)-1,5-naphthalenediol
CID 477404
(3S,4S)-5-((3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo(g)isochromen-5-yl)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo(g)isochromene-4,10-diol
CID 10257591
CJ-12,371
CID 487653
Tricitrinol B
CID 46840960
afzelechin-3-O-alpha-Lrhamnopyranoside
CID 44584170
Phyllamyricoside B
CID 477163
cycloolivil 6-O-beta-D-glucopyranoside
CID 57393825
1-Naphthyl beta-D-glucopyranoside
CID 7573796
alpha-Hydrojuglone 4-O-b-D-glucoside
CID 78190001
(2S,3R,4S,5S,6R)-2-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11968788
Zataroside B
CID 14589106
(2S,3R,4S,5S,6R)-2-[4-[(1S,2S,3S)-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45360271

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,3S)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,3S)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 10722258) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,3S)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,3S)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,3S)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is COc1cccc2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c3c(c(O)c12)[C@@H](C)O[C@@H](C)C3.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,3S)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is DQADLVALMLHXPO-GTGDIFRNSA-N. The full InChI is InChI=1S/C28H38O14/c1-10-7-13-17(11(2)39-10)21(32)18-12(5-4-6-14(18)37-3)26(13)42-28-25(36)23(34)20(31)16(41-28)9-38-27-24(35)22(33)19(30)15(8-29)40-27/h4-6,10-11,15-16,19-20,22-25,27-36H,7-9H2,1-3H3/t10-,11+,15+,16+,19+,20+,22-,23-,24+,25+,27+,28-/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,3S)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,3S)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 598.60 g/mol, XLogP of -1.42, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,3S)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 10722258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).