(1S,3R,4R,6S,8S,13R,14R,16R)-5,5,9,14-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadec-9-ene-3,4,14,16-tetrol

PubChem CID: 155531644

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL4465907
Topological Polar Surface Area	180.0
Hydrogen Bond Donor Count	8.0
Heavy Atom Count	36.0
Isotope Atom Count	0.0
Molecular Complexity	922.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	13.0
Iupac Name	(1S,3R,4R,6S,8S,13R,14R,16R)-5,5,9,14-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadec-9-ene-3,4,14,16-tetrol
Prediction Hob	0.0
Xlogp	-1.8
Molecular Formula	C26H42O10
Prediction Swissadme	0.0
Inchi Key	FXVDGDHNFFIMSW-QHBSLQIOSA-N
Fcsp3	0.9230769230769232
Logs	-3.065
Rotatable Bond Count	3.0
Logd	-0.076
Compound Name	(1S,3R,4R,6S,8S,13R,14R,16R)-5,5,9,14-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadec-9-ene-3,4,14,16-tetrol
Prediction Hob Swissadme	0.0
Exact Mass	514.278
Formal Charge	0.0
Monoisotopic Mass	514.278
Hydrogen Bond Acceptor Count	10.0
Molecular Weight	514.6
Covalent Unit Count	1.0
Total Atom Stereocenter Count	13.0
Total Bond Stereocenter Count	0.0
Esol	-1.7111944000000012
Inchi	InChI=1S/C26H42O10/c1-11-12-5-6-13-21(32)25(12,10-24(13,4)33)8-16(28)26(34)14(11)7-17(23(26,2)3)36-22-20(31)19(30)18(29)15(9-27)35-22/h13-22,27-34H,5-10H2,1-4H3/t13-,14+,15-,16-,17+,18-,19+,20-,21-,22+,24-,25+,26+/m1/s1
Smiles	CC1=C2CC[C@@H]3[C@H]([C@@]2(C[C@H]([C@]4([C@H]1C[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)C[C@@]3(C)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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