(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,6S,8R,10R,13S,14R)-4,13,14-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: 155532174

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL4466611
Topological Polar Surface Area	160.0
Hydrogen Bond Donor Count	7.0
Heavy Atom Count	35.0
Isotope Atom Count	0.0
Molecular Complexity	879.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	12.0
Iupac Name	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,6S,8R,10R,13S,14R)-4,13,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol
Prediction Hob	0.0
Xlogp	-0.5
Molecular Formula	C26H42O9
Prediction Swissadme	0.0
Inchi Key	CRIIIHWYCXVPMJ-FWXWDQTHSA-N
Fcsp3	0.9230769230769232
Logs	-2.893
Rotatable Bond Count	3.0
Logd	0.244
Compound Name	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,6S,8R,10R,13S,14R)-4,13,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-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	12.0
Total Bond Stereocenter Count	0.0
Esol	-2.393200600000001
Inchi	InChI=1S/C26H42O9/c1-13-14-5-6-25(32)12-24(14,11-23(25,4)31)7-8-26(33)15(13)9-17(22(26,2)3)35-21-20(30)19(29)18(28)16(10-27)34-21/h14-21,27-33H,1,5-12H2,2-4H3/t14-,15+,16+,17-,18+,19-,20+,21-,23+,24+,25-,26-/m0/s1
Smiles	C[C@]1(C[C@@]23CC[C@@]4([C@H](C[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=C)[C@@H]2CC[C@@]1(C3)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

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