Phytochemical: (2R,3R,4R,5S,6R)-2-[[3,12-dihydroxy-17-[(Z)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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Prediction Swissadme	0.0
Topological Polar Surface Area	160.0
Hydrogen Bond Donor Count	7.0
Inchi Key	SLPPUMWTJMNBCW-JUIJITSMSA-N
Fcsp3	0.9444444444444444
Rotatable Bond Count	7.0
Heavy Atom Count	45.0
Compound Name	(2R,3R,4R,5S,6R)-2-[[3,12-dihydroxy-17-[(Z)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme	0.0
Exact Mass	638.439
Formal Charge	0.0
Monoisotopic Mass	638.439
Isotope Atom Count	0.0
Molecular Complexity	1110.0
Hydrogen Bond Acceptor Count	9.0
Molecular Weight	638.9
Database Name	cmaup_ingredients;pubchem
Covalent Unit Count	1.0
Defined Atom Stereocenter Count	5.0
Iupac Name	(2R,3R,4R,5S,6R)-2-[[3,12-dihydroxy-17-[(Z)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Total Atom Stereocenter Count	15.0
Total Bond Stereocenter Count	1.0
Prediction Hob	0.0
Esol	-6.010274600000003
Inchi	InChI=1S/C36H62O9/c1-19(10-9-13-32(2,3)43)20-11-15-35(7)26(20)21(38)16-24-34(6)14-12-25(39)33(4,5)30(34)22(17-36(24,35)8)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/b19-10-/t20?,21?,22?,23-,24?,25?,26?,27-,28-,29-,30?,31-,34?,35?,36?/m1/s1
Smiles	C/C(=C/CCC(C)(C)O)/C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C
Xlogp	4.2
Defined Bond Stereocenter Count	1.0
Molecular Formula	C36H62O9

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

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