[[(2R,3S,4S,5R)-5-[[(3S,4aR,6aR,7S,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methoxy]-4-acetyloxy-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] acetate

PubChem CID: 44575267

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL505923
Prediction Swissadme	0.0
Topological Polar Surface Area	141.0
Hydrogen Bond Donor Count	3.0
Inchi Key	AWXIPZFKVIDDNA-HIFGCTMYSA-N
Fcsp3	0.8620689655172413
Rotatable Bond Count	9.0
Heavy Atom Count	39.0
Compound Name	[[(2R,3S,4S,5R)-5-[[(3S,4aR,6aR,7S,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methoxy]-4-acetyloxy-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] acetate
Prediction Hob Swissadme	0.0
Exact Mass	554.309
Formal Charge	0.0
Monoisotopic Mass	554.309
Isotope Atom Count	0.0
Molecular Complexity	972.0
Hydrogen Bond Acceptor Count	10.0
Molecular Weight	554.7
Database Name	cmaup_ingredients;pubchem
Covalent Unit Count	1.0
Defined Atom Stereocenter Count	10.0
Iupac Name	[[(2R,3S,4S,5R)-5-[[(3S,4aR,6aR,7S,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methoxy]-4-acetyloxy-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] acetate
Total Atom Stereocenter Count	11.0
Total Bond Stereocenter Count	0.0
Prediction Hob	0.0
Esol	-5.179797400000003
Inchi	InChI=1S/C29H46O10/c1-8-26(5)14-10-20-27(6)13-9-12-25(4,19(27)11-15-28(20,7)39-26)16-35-24-29(34,38-18(3)31)22(32)21(37-24)23(33)36-17(2)30/h8,19-24,32-34H,1,9-16H2,2-7H3/t19-,20+,21+,22-,23?,24+,25+,26+,27-,28+,29-/m0/s1
Smiles	CC(=O)OC([C@H]1[C@@H]([C@]([C@@H](O1)OC[C@]2(CCC[C@]3([C@H]2CC[C@@]4([C@@H]3CC[C@@](O4)(C)C=C)C)C)C)(O)OC(=O)C)O)O
Xlogp	4.0
Defined Bond Stereocenter Count	0.0
Molecular Formula	C29H46O10

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

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