(2S,3R,4S,5R)-2-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-3,4,5-triol

PubChem CID: 15226739

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Topological Polar Surface Area	120.0
Hydrogen Bond Donor Count	5.0
Heavy Atom Count	42.0
Isotope Atom Count	0.0
Molecular Complexity	1090.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	14.0
Iupac Name	(2S,3R,4S,5R)-2-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-3,4,5-triol
Prediction Hob	0.0
Xlogp	4.9
Molecular Formula	C35H58O7
Prediction Swissadme	0.0
Inchi Key	SYUYZPNEOBRDLE-GUIQJDCQSA-N
Fcsp3	0.9428571428571428
Logs	-4.725
Rotatable Bond Count	3.0
Logd	3.986
Compound Name	(2S,3R,4S,5R)-2-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-3,4,5-triol
Prediction Hob Swissadme	0.0
Exact Mass	590.418
Formal Charge	0.0
Monoisotopic Mass	590.418
Hydrogen Bond Acceptor Count	7.0
Molecular Weight	590.8
Covalent Unit Count	1.0
Total Atom Stereocenter Count	14.0
Total Bond Stereocenter Count	0.0
Esol	-6.379620400000002
Inchi	InChI=1S/C35H58O7/c1-30(2)16-21-20-8-9-24-32(4)12-11-26(42-29-28(40)27(39)22(37)18-41-29)33(5,19-36)23(32)10-13-35(24,7)34(20,6)15-14-31(21,3)25(38)17-30/h8,21-29,36-40H,9-19H2,1-7H3/t21-,22+,23+,24+,25+,26-,27-,28+,29-,31+,32-,33+,34+,35+/m0/s1
Smiles	C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O
Nring	6.0
Defined Bond Stereocenter Count	0.0

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

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