Phytochemical: (3S,5S,13R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

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Prediction Swissadme	0.0
Topological Polar Surface Area	163.0
Hydrogen Bond Donor Count	5.0
Inchi Key	HULMNSIAKWANQO-IWDCFGFXSA-N
Fcsp3	0.8620689655172413
Rotatable Bond Count	4.0
Heavy Atom Count	39.0
Compound Name	(3S,5S,13R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Prediction Hob Swissadme	0.0
Exact Mass	550.278
Formal Charge	0.0
Monoisotopic Mass	550.278
Isotope Atom Count	0.0
Molecular Complexity	1050.0
Hydrogen Bond Acceptor Count	10.0
Molecular Weight	550.6
Database Name	cmaup_ingredients;pubchem
Covalent Unit Count	1.0
Defined Atom Stereocenter Count	8.0
Iupac Name	(3S,5S,13R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Total Atom Stereocenter Count	13.0
Total Bond Stereocenter Count	0.0
Prediction Hob	0.0
Esol	-2.687599000000003
Inchi	InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17+,18?,19?,20?,22+,23-,24-,25+,26-,27?,28+,29?/m1/s1
Smiles	C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CCC3(C4CC[C@@]5(C(CCC5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O
Xlogp	-0.7
Defined Bond Stereocenter Count	0.0
Molecular Formula	C29H42O10

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

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