(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,4S,6S,8R,10R,13S,14R)-4,6,13-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: 155528937

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL4462265
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,6S)-2-(hydroxymethyl)-6-[[(1S,4S,6S,8R,10R,13S,14R)-4,6,13-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	-0.5
Molecular Formula	C26H42O9
Prediction Swissadme	0.0
Inchi Key	NGPVKIQKNACCNL-FWXWDQTHSA-N
Fcsp3	0.9230769230769232
Logs	-2.677
Rotatable Bond Count	3.0
Logd	0.034
Compound Name	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,4S,6S,8R,10R,13S,14R)-4,6,13-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	12.0
Total Bond Stereocenter Count	0.0
Esol	-2.3932006000000015
Inchi	InChI=1S/C26H42O9/c1-13-14-5-6-25(32)12-24(14,7-8-26(33)15(13)9-17(28)22(26,2)3)11-23(25,4)35-21-20(31)19(30)18(29)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(=C)[C@@H]2CC[C@@]1(C3)O)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

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