(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

C26H38O7 — CID 162945802

IUPAC(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
SMILESC=C1C2=C(C=C[C@]34C[C@@H](CC[C@@H]13)[C@](C)(O)C4)C(C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C2
InChIInChI=1S/C26H38O7/c1-13-15-9-19(33-23-22(30)21(29)20(28)18(11-27)32-23)24(2,3)17(15)7-8-26-10-14(5-6-16(13)26)25(4,31)12-26/h7-8,14,16,18-23,27-31H,1,5-6,9-12H2,2-4H3/t14-,16+,18-,19+,20+,21+,22-,23+,25-,26-/m1/s1
InChIKeyKQXAOIYTWNOVPZ-XMWHMSDWSA-N
MW462.58 g/mol
LogP1.58
Rot. Bonds3

About (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

(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 (PubChem CID 162945802) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162945802
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name(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
SMILESC=C1C2=C(C=C[C@]34C[C@@H](CC[C@@H]13)[C@](C)(O)C4)C(C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C2
InChIInChI=1S/C26H38O7/c1-13-15-9-19(33-23-22(30)21(29)20(28)18(11-27)32-23)24(2,3)17(15)7-8-26-10-14(5-6-16(13)26)25(4,31)12-26/h7-8,14,16,18-23,27-31H,1,5-6,9-12H2,2-4H3/t14-,16+,18-,19+,20+,21+,22-,23+,25-,26-/m1/s1
InChIKeyKQXAOIYTWNOVPZ-XMWHMSDWSA-N
XLogP1.58
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
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
2-[(4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162990708
(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163098428
(2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-3,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 127043581
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3,5,5-trimethylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol
CID 56609033
(4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 15939630
(4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 11546034
(2R,3R,4S,5S,6R)-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11380413
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C2=C(C=C[C@]34C[C@@H](CC[C@@H]13)[C@](C)(O)C4)C(C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C2.
What is the InChIKey of (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?
The InChIKey is KQXAOIYTWNOVPZ-XMWHMSDWSA-N. The full InChI is InChI=1S/C26H38O7/c1-13-15-9-19(33-23-22(30)21(29)20(28)18(11-27)32-23)24(2,3)17(15)7-8-26-10-14(5-6-16(13)26)25(4,31)12-26/h7-8,14,16,18-23,27-31H,1,5-6,9-12H2,2-4H3/t14-,16+,18-,19+,20+,21+,22-,23+,25-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.58 g/mol, XLogP of 1.58, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162945802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).