(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(1R)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-naphthalen-2-ylethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C34H43NO13 — CID 176656184

IUPAC(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(1R)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-naphthalen-2-ylethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(Cc1ccc2c(c1)OCO2)NC[C@H](O[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)c1ccc2ccccc2c1
InChIInChI=1S/C34H43NO13/c1-17(10-18-6-9-22-23(11-18)45-16-44-22)35-13-24(21-8-7-19-4-2-3-5-20(19)12-21)46-34-32(42)30(40)28(38)26(48-34)15-43-33-31(41)29(39)27(37)25(14-36)47-33/h2-9,11-12,17,24-42H,10,13-16H2,1H3/t17?,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34+/m0/s1
InChIKeyJKPSKHFUWPWIQV-YGVVWSTNSA-N
MW673.71 g/mol
LogP-0.53
Rot. Bonds12

About (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(1R)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-naphthalen-2-ylethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(1R)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-naphthalen-2-ylethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 176656184) has the molecular formula C34H43NO13 and a molecular weight of 673.71 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(1R)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-naphthalen-2-ylethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(1R)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-naphthalen-2-ylethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID176656184
Molecular FormulaC34H43NO13
Molecular Weight673.71 g/mol
Exact Mass673.27
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(1R)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-naphthalen-2-ylethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(Cc1ccc2c(c1)OCO2)NC[C@H](O[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)c1ccc2ccccc2c1
InChIInChI=1S/C34H43NO13/c1-17(10-18-6-9-22-23(11-18)45-16-44-22)35-13-24(21-8-7-19-4-2-3-5-20(19)12-21)46-34-32(42)30(40)28(38)26(48-34)15-43-33-31(41)29(39)27(37)25(14-36)47-33/h2-9,11-12,17,24-42H,10,13-16H2,1H3/t17?,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34+/m0/s1
InChIKeyJKPSKHFUWPWIQV-YGVVWSTNSA-N
XLogP-0.53
TPSA209.02 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.71
LogP ≤ 5-0.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(1R)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-naphthalen-2-ylethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 176656188
(2S,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871534
(3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25183244
(2S)-2-phenyl-2-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
CID 163003807
(2S)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetic acid
CID 163048518
(2R)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetic acid
CID 90664211
2-(1,3-benzodioxol-5-yl)-N-[(2S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide
CID 70859363
(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(R)-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 163012632
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 102283452
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 11539901
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 54569433
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-methoxyphenyl)ethoxy]oxane-3,4,5-triol
CID 172883416

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(1R)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-naphthalen-2-ylethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(1R)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-naphthalen-2-ylethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 176656184) is (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(1R)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-naphthalen-2-ylethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(1R)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-naphthalen-2-ylethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(1R)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-naphthalen-2-ylethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(Cc1ccc2c(c1)OCO2)NC[C@H](O[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)c1ccc2ccccc2c1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(1R)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-naphthalen-2-ylethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JKPSKHFUWPWIQV-YGVVWSTNSA-N. The full InChI is InChI=1S/C34H43NO13/c1-17(10-18-6-9-22-23(11-18)45-16-44-22)35-13-24(21-8-7-19-4-2-3-5-20(19)12-21)46-34-32(42)30(40)28(38)26(48-34)15-43-33-31(41)29(39)27(37)25(14-36)47-33/h2-9,11-12,17,24-42H,10,13-16H2,1H3/t17?,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(1R)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-naphthalen-2-ylethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(1R)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-naphthalen-2-ylethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 673.71 g/mol, XLogP of -0.53, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(1R)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-naphthalen-2-ylethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 176656184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).