Phytochemical: 3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Connections displayed (default: 10).

Loading graph...

Prediction Swissadme	0.0
Topological Polar Surface Area	112.0
Hydrogen Bond Donor Count	2.0
Inchi Key	XDINVKJVUMOLAN-DDGYJFOCSA-N
Fcsp3	0.8
Rotatable Bond Count	4.0
Heavy Atom Count	38.0
Compound Name	3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Prediction Hob Swissadme	0.0
Exact Mass	530.288
Formal Charge	0.0
Monoisotopic Mass	530.288
Isotope Atom Count	0.0
Molecular Complexity	1070.0
Hydrogen Bond Acceptor Count	8.0
Molecular Weight	530.6
Database Name	cmaup_ingredients;pubchem
Covalent Unit Count	1.0
Defined Atom Stereocenter Count	11.0
Iupac Name	3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Total Atom Stereocenter Count	11.0
Total Bond Stereocenter Count	0.0
Prediction Hob	0.0
Esol	-3.955979600000002
Inchi	InChI=1S/C30H42O8/c1-16-27(33)23(35-4)14-26(37-16)38-19-7-9-28(2)18(12-19)5-6-21-22(28)13-24(31)29(3)20(8-10-30(21,29)34)17-11-25(32)36-15-17/h11,13,16,18-21,23,26-27,33-34H,5-10,12,14-15H2,1-4H3/t16-,18-,19+,20-,21-,23+,26+,27+,28+,29+,30+/m1/s1
Smiles	C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4C3=CC(=O)[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC)O
Xlogp	1.7
Defined Bond Stereocenter Count	0.0
Molecular Formula	C30H42O8

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

GRAYU Website