(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,18S)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol

C34H58O8 — CID 91805025

IUPAC(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,18S)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
SMILESCO[C@@]1(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C34H58O8/c1-19(18-40-31-30(38)29(37)28(36)26(17-35)41-31)11-15-34(39-5)20(2)27-25(42-34)16-24-22-10-9-21-8-6-7-13-32(21,3)23(22)12-14-33(24,27)4/h19-31,35-38H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24-,25-,26+,27-,28+,29+,30+,31+,32-,33-,34-/m0/s1
InChIKeyDXWFXXCYSXNDLB-JMMYDGKBSA-N
MW594.83 g/mol
LogP4.26
Rot. Bonds8

About (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,18S)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol

(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,18S)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol (PubChem CID 91805025) has the molecular formula C34H58O8 and a molecular weight of 594.83 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,18S)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,18S)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
PubChem CID91805025
Molecular FormulaC34H58O8
Molecular Weight594.83 g/mol
Exact Mass594.41
IUPAC Name(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,18S)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
SMILESCO[C@@]1(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C34H58O8/c1-19(18-40-31-30(38)29(37)28(36)26(17-35)41-31)11-15-34(39-5)20(2)27-25(42-34)16-24-22-10-9-21-8-6-7-13-32(21,3)23(22)12-14-33(24,27)4/h19-31,35-38H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24-,25-,26+,27-,28+,29+,30+,31+,32-,33-,34-/m0/s1
InChIKeyDXWFXXCYSXNDLB-JMMYDGKBSA-N
XLogP4.26
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.83
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,18S)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3S,4R,5R,6S)-2-[(2S)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162887934
2-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 163042067
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11521008
2-[[4,5-dihydroxy-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 162905167
(2S,3S,4R,5R,6R)-2-[(2S)-4-[(1R,2S,4S,6R,7S,8S,9S,12S,13S,16R,18R)-16-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122173202
(2S,3R,4R,5R,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162850575
(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102041682
(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,9S,12S,13R,14R,16S,18R,19R)-19-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol
CID 25082646
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol
CID 168665606
(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16R,18R)-15-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 87188874
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 57384298
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162901960

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,18S)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,18S)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol (CID 91805025) is (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,18S)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,18S)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,18S)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol is CO[C@@]1(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C.
What is the InChIKey of (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,18S)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol?
The InChIKey is DXWFXXCYSXNDLB-JMMYDGKBSA-N. The full InChI is InChI=1S/C34H58O8/c1-19(18-40-31-30(38)29(37)28(36)26(17-35)41-31)11-15-34(39-5)20(2)27-25(42-34)16-24-22-10-9-21-8-6-7-13-32(21,3)23(22)12-14-33(24,27)4/h19-31,35-38H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24-,25-,26+,27-,28+,29+,30+,31+,32-,33-,34-/m0/s1.
What are the key properties of (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,18S)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol?
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,18S)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol has a molecular weight of 594.83 g/mol, XLogP of 4.26, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,18S)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol is sourced from PubChem (CID 91805025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).