(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol

C26H44O10 — CID 162935178

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol
SMILESC[C@]1(CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]2CC[C@@]34C[C@@H](CC[C@H]3[C@]2(C)CC[C@H]1O)[C@@](O)(CO)[C@@H]4O
InChIInChI=1S/C26H44O10/c1-23-7-6-17(29)24(2,12-35-21-20(32)19(31)18(30)14(10-27)36-21)15(23)5-8-25-9-13(3-4-16(23)25)26(34,11-28)22(25)33/h13-22,27-34H,3-12H2,1-2H3/t13-,14-,15+,16+,17-,18+,19+,20-,21-,22-,23-,24+,25-,26+/m1/s1
InChIKeyPQVBFMCAULEIGX-WMHRUIDJSA-N
MW516.63 g/mol
LogP-1.12
Rot. Bonds5

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol (PubChem CID 162935178) has the molecular formula C26H44O10 and a molecular weight of 516.63 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol
PubChem CID162935178
Molecular FormulaC26H44O10
Molecular Weight516.63 g/mol
Exact Mass516.29
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol
SMILESC[C@]1(CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]2CC[C@@]34C[C@@H](CC[C@H]3[C@]2(C)CC[C@H]1O)[C@@](O)(CO)[C@@H]4O
InChIInChI=1S/C26H44O10/c1-23-7-6-17(29)24(2,12-35-21-20(32)19(31)18(30)14(10-27)36-21)15(23)5-8-25-9-13(3-4-16(23)25)26(34,11-28)22(25)33/h13-22,27-34H,3-12H2,1-2H3/t13-,14-,15+,16+,17-,18+,19+,20-,21-,22-,23-,24+,25-,26+/m1/s1
InChIKeyPQVBFMCAULEIGX-WMHRUIDJSA-N
XLogP-1.12
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 5-1.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol
CID 162962247
(1R,4R,9R,10S,13S,14S)-14-hydroxy-5,5,9-trimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 21155666
(2R,3R,4S,5S,6R)-2-[5-[(1R,4aR,5S,6R,8aS)-5-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163064289
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6bR,8aR,9R,10S,12aR)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 54758530
4-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 10458438
[(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate
CID 177476306
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 102023187
(2R,3R,4S,5S,6R)-2-[[(1R,2S,4R,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11121133
(1S,4S,7S,9S,10R,13R,14R)-7,14-dihydroxy-5,5,9-trimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 162966287
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9S,10R,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162947923
[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 163080726
(2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172878696

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol (CID 162935178) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol is C[C@]1(CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]2CC[C@@]34C[C@@H](CC[C@H]3[C@]2(C)CC[C@H]1O)[C@@](O)(CO)[C@@H]4O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol?
The InChIKey is PQVBFMCAULEIGX-WMHRUIDJSA-N. The full InChI is InChI=1S/C26H44O10/c1-23-7-6-17(29)24(2,12-35-21-20(32)19(31)18(30)14(10-27)36-21)15(23)5-8-25-9-13(3-4-16(23)25)26(34,11-28)22(25)33/h13-22,27-34H,3-12H2,1-2H3/t13-,14-,15+,16+,17-,18+,19+,20-,21-,22-,23-,24+,25-,26+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol has a molecular weight of 516.63 g/mol, XLogP of -1.12, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 162935178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).