[(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] hydrogen sulfate

PubChem CID: 11735114

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL1208045
Topological Polar Surface Area	130.0
Hydrogen Bond Donor Count	3.0
Heavy Atom Count	35.0
Isotope Atom Count	0.0
Molecular Complexity	969.0
Database Name	cmaup_ingredients;pubchem
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] hydrogen sulfate
Prediction Hob	0.0
Xlogp	3.3
Molecular Formula	C27H44O7S
Prediction Swissadme	0.0
Inchi Key	DYWMNMJQHRHTGH-FBSZESMXSA-N
Fcsp3	0.8888888888888888
Logs	-2.202
Rotatable Bond Count	7.0
Logd	2.641
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] hydrogen sulfate
Prediction Hob Swissadme	0.0
Exact Mass	512.281
Formal Charge	0.0
Monoisotopic Mass	512.281
Hydrogen Bond Acceptor Count	7.0
Molecular Weight	512.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	9.0
Total Bond Stereocenter Count	0.0
Esol	-4.610595800000002
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)/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
Nring	4.0
Defined Bond Stereocenter Count	0.0

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

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