(2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6R,8R,10S,13R,14S)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol

C26H42O9 — CID 95224289

IUPAC(2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6R,8R,10S,13R,14S)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol
SMILESC=C1[C@H]2CC[C@@H]3C[C@@]2(C[C@@H](O)[C@@]2(O)[C@@H]1C[C@@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C2(C)C)C[C@]3(C)O
InChIInChI=1S/C26H42O9/c1-12-14-6-5-13-8-25(14,11-24(13,4)32)9-17(28)26(33)15(12)7-18(23(26,2)3)35-22-21(31)20(30)19(29)16(10-27)34-22/h13-22,27-33H,1,5-11H2,2-4H3/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,24+,25-,26+/m1/s1
InChIKeyANXMAYKAWZAHMB-GZBJFGIFSA-N
MW498.61 g/mol
LogP-0.17
Rot. Bonds3

About (2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6R,8R,10S,13R,14S)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol

(2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6R,8R,10S,13R,14S)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol (PubChem CID 95224289) has the molecular formula C26H42O9 and a molecular weight of 498.61 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6R,8R,10S,13R,14S)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6R,8R,10S,13R,14S)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol
PubChem CID95224289
Molecular FormulaC26H42O9
Molecular Weight498.61 g/mol
Exact Mass498.28
IUPAC Name(2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6R,8R,10S,13R,14S)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol
SMILESC=C1[C@H]2CC[C@@H]3C[C@@]2(C[C@@H](O)[C@@]2(O)[C@@H]1C[C@@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C2(C)C)C[C@]3(C)O
InChIInChI=1S/C26H42O9/c1-12-14-6-5-13-8-25(14,11-24(13,4)32)9-17(28)26(33)15(12)7-18(23(26,2)3)35-22-21(31)20(30)19(29)16(10-27)34-22/h13-22,27-33H,1,5-11H2,2-4H3/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,24+,25-,26+/m1/s1
InChIKeyANXMAYKAWZAHMB-GZBJFGIFSA-N
XLogP-0.17
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 5-0.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6R,8R,10S,13R,14S)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol with MolForge

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Related Compounds

5,5,14-trimethyl-9-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,14-tetrol
CID 162905924
(1R,3R,4R,6S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14-tetrol
CID 44559345
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,6S,10R,13R,14R)-14-hydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadeca-2,4(8)-dienyl]oxy]oxane-3,4,5-triol
CID 162945802
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4R,5S,7R,9R,10R,13R,14R)-14-hydroxy-5,9,14-trimethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxane-3,4,5-triol
CID 102375874
2-[[(1R,9S,14R)-3,14-dihydroxy-5,5,9,14-tetramethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 146157867
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxolane-3,4-diol
CID 101214487
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,4S,6S,7R)-7-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol
CID 10760131
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,4S,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol
CID 101009027
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol
CID 38348432
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(1S,6R)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
CID 129448864
(2R,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163003813
(2R,3S,4R,5R,6S)-2-[[(1R,4aS,5S,7R,7aR)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154831965

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6R,8R,10S,13R,14S)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6R,8R,10S,13R,14S)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol (CID 95224289) is (2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6R,8R,10S,13R,14S)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6R,8R,10S,13R,14S)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6R,8R,10S,13R,14S)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol is C=C1[C@H]2CC[C@@H]3C[C@@]2(C[C@@H](O)[C@@]2(O)[C@@H]1C[C@@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C2(C)C)C[C@]3(C)O.
What is the InChIKey of (2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6R,8R,10S,13R,14S)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol?
The InChIKey is ANXMAYKAWZAHMB-GZBJFGIFSA-N. The full InChI is InChI=1S/C26H42O9/c1-12-14-6-5-13-8-25(14,11-24(13,4)32)9-17(28)26(33)15(12)7-18(23(26,2)3)35-22-21(31)20(30)19(29)16(10-27)34-22/h13-22,27-33H,1,5-11H2,2-4H3/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,24+,25-,26+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6R,8R,10S,13R,14S)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol?
(2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6R,8R,10S,13R,14S)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol has a molecular weight of 498.61 g/mol, XLogP of -0.17, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6R,8R,10S,13R,14S)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 95224289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).