(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

C25H42O7 — CID 102375874

IUPAC(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
SMILESC[C@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3
InChIInChI=1S/C25H42O7/c1-13-8-15(31-22-21(29)20(28)19(27)17(11-26)32-22)10-23(2)16(13)6-7-25-9-14(4-5-18(23)25)24(3,30)12-25/h13-22,26-30H,4-12H2,1-3H3/t13-,14+,15+,16+,17+,18-,19+,20+,21+,22+,23+,24+,25-/m0/s1
InChIKeyFZLUKQAFUTTYCE-ZJLBJAIPSA-N
MW454.60 g/mol
LogP1.58
Rot. Bonds3

About (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

(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 (PubChem CID 102375874) has the molecular formula C25H42O7 and a molecular weight of 454.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102375874
Molecular FormulaC25H42O7
Molecular Weight454.60 g/mol
Exact Mass454.29
IUPAC Name(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
SMILESC[C@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3
InChIInChI=1S/C25H42O7/c1-13-8-15(31-22-21(29)20(28)19(27)17(11-26)32-22)10-23(2)16(13)6-7-25-9-14(4-5-18(23)25)24(3,30)12-25/h13-22,26-30H,4-12H2,1-3H3/t13-,14+,15+,16+,17+,18-,19+,20+,21+,22+,23+,24+,25-/m0/s1
InChIKeyFZLUKQAFUTTYCE-ZJLBJAIPSA-N
XLogP1.58
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 102023185
(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
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (5S,9S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 23786434
(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
(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
1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 102308319
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
6,14-dihydroxy-5,5,9-trimethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
CID 14733592
2-[(2R,4aS,6S,8R,8aR)-8-hydroxy-4a,8-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 163049471
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 75597451
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13R,14S)-14-(acetyloxymethyl)-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 102501426

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3.
What is the InChIKey of (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?
The InChIKey is FZLUKQAFUTTYCE-ZJLBJAIPSA-N. The full InChI is InChI=1S/C25H42O7/c1-13-8-15(31-22-21(29)20(28)19(27)17(11-26)32-22)10-23(2)16(13)6-7-25-9-14(4-5-18(23)25)24(3,30)12-25/h13-22,26-30H,4-12H2,1-3H3/t13-,14+,15+,16+,17+,18-,19+,20+,21+,22+,23+,24+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.60 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,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 is sourced from PubChem (CID 102375874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).