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

PubChem CID: 155556511

Connections displayed (default: 10).

Loading graph...

Compound Synonyms	CHEMBL4554470
Topological Polar Surface Area	160.0
Hydrogen Bond Donor Count	7.0
Heavy Atom Count	35.0
Isotope Atom Count	0.0
Molecular Complexity	864.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	13.0
Iupac Name	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6S,8R,10R,13R,14R)-3,4,6-trihydroxy-5,5,14-trimethyl-9-methylidene-14-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol
Prediction Hob	0.0
Xlogp	-0.3
Molecular Formula	C26H42O9
Prediction Swissadme	0.0
Inchi Key	LIHUZORUKKSSBL-DRZSXNGISA-N
Fcsp3	0.9230769230769232
Logs	-2.807
Rotatable Bond Count	3.0
Logd	0.463
Compound Name	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6S,8R,10R,13R,14R)-3,4,6-trihydroxy-5,5,14-trimethyl-9-methylidene-14-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol
Prediction Hob Swissadme	0.0
Exact Mass	498.283
Formal Charge	0.0
Monoisotopic Mass	498.283
Hydrogen Bond Acceptor Count	9.0
Molecular Weight	498.6
Covalent Unit Count	1.0
Total Atom Stereocenter Count	13.0
Total Bond Stereocenter Count	0.0
Esol	-2.5570006000000016
Inchi	InChI=1S/C26H42O9/c1-12-14-6-5-13-8-25(14,9-18(29)26(33)15(12)7-17(28)23(26,2)3)11-24(13,4)35-22-21(32)20(31)19(30)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
Smiles	C[C@]1(C[C@]23C[C@H]1CC[C@H]2C(=C)[C@H]4C[C@@H](C([C@]4([C@@H](C3)O)O)(C)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Nring	5.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Rhododendron Micranthum (Plant) Rel Props:Source_db:cmaup_ingredients

Back to Browse Back to Home

GRAYU Website