(2S)-1-[[(3R,3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-4-[2-(hydroxymethyl)prop-2-enoyloxy]-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid

PubChem CID: 155530485

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL4464806, BDBM50524087
Topological Polar Surface Area	134.0
Hydrogen Bond Donor Count	3.0
Heavy Atom Count	33.0
Isotope Atom Count	0.0
Molecular Complexity	847.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	5.0
Iupac Name	(2S)-1-[[(3R,3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-4-[2-(hydroxymethyl)prop-2-enoyloxy]-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid
Prediction Hob	0.0
Xlogp	-1.7
Molecular Formula	C24H33NO8
Prediction Swissadme	0.0
Inchi Key	WHIQOZMKYGAABU-HMLLAPGCSA-N
Fcsp3	0.625
Logs	-2.493
Rotatable Bond Count	8.0
Logd	0.443
Compound Name	(2S)-1-[[(3R,3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-4-[2-(hydroxymethyl)prop-2-enoyloxy]-6-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-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	5.0
Total Bond Stereocenter Count	2.0
Esol	-1.146367400000002
Inchi	InChI=1S/C24H33NO8/c1-14-5-3-6-16(13-27)10-20-21(19(9-14)32-23(30)15(2)12-26)17(24(31)33-20)11-25-8-4-7-18(25)22(28)29/h5,10,17-21,26-27H,2-4,6-9,11-13H2,1H3,(H,28,29)/b14-5+,16-10-/t17-,18-,19-,20+,21+/m0/s1
Smiles	C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)CO)[C@@H](C(=O)O2)CN3CCC[C@H]3C(=O)O)/CO
Nring	3.0
Defined Bond Stereocenter Count	2.0

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

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