(2S)-1-[[(3R,3aR,4S,6S,7R,7aR)-6-ethenyl-4-[2-(hydroxymethyl)prop-2-enoyloxy]-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid

PubChem CID: 155550073

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL4540001, BDBM50524086
Topological Polar Surface Area	134.0
Hydrogen Bond Donor Count	3.0
Heavy Atom Count	33.0
Isotope Atom Count	0.0
Molecular Complexity	853.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	7.0
Iupac Name	(2S)-1-[[(3R,3aR,4S,6S,7R,7aR)-6-ethenyl-4-[2-(hydroxymethyl)prop-2-enoyloxy]-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid
Prediction Hob	0.0
Xlogp	-0.4
Molecular Formula	C24H33NO8
Prediction Swissadme	0.0
Inchi Key	RYZSGPDNVNFOCK-SVRDFLEPSA-N
Fcsp3	0.625
Logs	-1.954
Rotatable Bond Count	10.0
Logd	0.551
Compound Name	(2S)-1-[[(3R,3aR,4S,6S,7R,7aR)-6-ethenyl-4-[2-(hydroxymethyl)prop-2-enoyloxy]-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid
Prediction Hob Swissadme	0.0
Exact Mass	463.221
Formal Charge	0.0
Monoisotopic Mass	463.221
Hydrogen Bond Acceptor Count	9.0
Molecular Weight	463.5
Covalent Unit Count	1.0
Total Atom Stereocenter Count	7.0
Total Bond Stereocenter Count	0.0
Esol	-1.7829674000000018
Inchi	InChI=1S/C24H33NO8/c1-5-24(4)9-17(32-22(30)14(3)12-27)18-15(10-25-8-6-7-16(25)21(28)29)23(31)33-20(18)19(24)13(2)11-26/h5,15-20,26-27H,1-3,6-12H2,4H3,(H,28,29)/t15-,16-,17-,18+,19+,20-,24+/m0/s1
Smiles	C[C@]1(C[C@@H]([C@H]2[C@@H](C(=O)O[C@@H]2[C@H]1C(=C)CO)CN3CCC[C@H]3C(=O)O)OC(=O)C(=C)CO)C=C
Nring	3.0
Defined Bond Stereocenter Count	0.0

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

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