(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,3R,4R,6S,8S,10S,13S,16R)-3,4,16-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadec-14-enyl]oxy]oxane-3,4,5-triol

PubChem CID: 155533928

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL4469713
Topological Polar Surface Area	160.0
Hydrogen Bond Donor Count	7.0
Heavy Atom Count	35.0
Isotope Atom Count	0.0
Molecular Complexity	903.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	13.0
Iupac Name	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,3R,4R,6S,8S,10S,13S,16R)-3,4,16-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadec-14-enyl]oxy]oxane-3,4,5-triol
Prediction Hob	0.0
Xlogp	-0.7
Molecular Formula	C26H40O9
Prediction Swissadme	0.0
Inchi Key	MDAVCKBOQGHTMD-YVIMFZFKSA-N
Fcsp3	0.8461538461538461
Logs	-3.151
Rotatable Bond Count	3.0
Logd	0.112
Compound Name	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,3R,4R,6S,8S,10S,13S,16R)-3,4,16-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadec-14-enyl]oxy]oxane-3,4,5-triol
Prediction Hob Swissadme	0.0
Exact Mass	496.267
Formal Charge	0.0
Monoisotopic Mass	496.267
Hydrogen Bond Acceptor Count	9.0
Molecular Weight	496.6
Covalent Unit Count	1.0
Total Atom Stereocenter Count	13.0
Total Bond Stereocenter Count	0.0
Esol	-2.3051014000000016
Inchi	InChI=1S/C26H40O9/c1-11-8-25-9-17(28)26(33)15(12(2)14(25)6-5-13(11)22(25)32)7-18(24(26,3)4)35-23-21(31)20(30)19(29)16(10-27)34-23/h8,13-23,27-33H,2,5-7,9-10H2,1,3-4H3/t13-,14-,15-,16+,17+,18-,19+,20-,21+,22+,23-,25+,26-/m0/s1
Smiles	CC1=C[C@@]23C[C@H]([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@@H]1[C@H]3O)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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