Phytochemical: [(3S,5S,6S,8S,10S,13S,14S,17S)-6-hydroxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

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Prediction Swissadme	0.0
Topological Polar Surface Area	132.0
Hydrogen Bond Donor Count	2.0
Inchi Key	DYWMNMJQHRHTGH-FBSZESMXSA-M
Fcsp3	0.8888888888888888
Rotatable Bond Count	6.0
Heavy Atom Count	35.0
Compound Name	[(3S,5S,6S,8S,10S,13S,14S,17S)-6-hydroxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
Prediction Hob Swissadme	0.0
Exact Mass	511.273
Formal Charge	-1.0
Monoisotopic Mass	511.273
Isotope Atom Count	0.0
Molecular Complexity	955.0
Hydrogen Bond Acceptor Count	7.0
Molecular Weight	511.7
Database Name	cmaup_ingredients;pubchem
Covalent Unit Count	1.0
Defined Atom Stereocenter Count	9.0
Iupac Name	[(3S,5S,6S,8S,10S,13S,14S,17S)-6-hydroxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
Total Atom Stereocenter Count	9.0
Total Bond Stereocenter Count	0.0
Prediction Hob	0.0
Esol	-4.604346200000002
Inchi	InChI=1S/C27H44O7S/c1-16(2)12-17(28)15-27(5,30)24-7-6-20-19-14-23(29)22-13-18(34-35(31,32)33)8-10-25(22,3)21(19)9-11-26(20,24)4/h9,16,18-20,22-24,29-30H,6-8,10-15H2,1-5H3,(H,31,32,33)/p-1/t18-,19-,20-,22+,23-,24-,25+,26-,27-/m0/s1
Smiles	CC(C)CC(=O)C[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)O)C)O
Xlogp	3.2
Defined Bond Stereocenter Count	0.0
Molecular Formula	C27H43O7S-

1. Outgoing r'ship FOUND_IN to/from Achillea Fragrantissima (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients

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