[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(2,5-dioxopyrrolidin-1-yl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate

PubChem CID: 122177558

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL3577218, BDBM50088574
Topological Polar Surface Area	135.0
Hydrogen Bond Donor Count	0.0
Heavy Atom Count	46.0
Isotope Atom Count	0.0
Molecular Complexity	1220.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	8.0
Iupac Name	[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(2,5-dioxopyrrolidin-1-yl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
Prediction Hob	0.0
Target Id	NPT668
Xlogp	4.5
Molecular Formula	C35H39NO10
Prediction Swissadme	0.0
Inchi Key	CEBQOGCIDLLPPG-LPWRDBNFSA-N
Fcsp3	0.5142857142857142
Logs	-4.252
Rotatable Bond Count	10.0
Logd	3.877
Compound Name	[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(2,5-dioxopyrrolidin-1-yl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
Prediction Hob Swissadme	0.0
Exact Mass	633.257
Formal Charge	0.0
Monoisotopic Mass	633.257
Hydrogen Bond Acceptor Count	10.0
Molecular Weight	633.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	8.0
Total Bond Stereocenter Count	0.0
Esol	-6.162146278260869
Inchi	InChI=1S/C35H39NO10/c1-20-18-25(43-31(40)22-12-8-6-9-13-22)30(42-21(2)37)34(5)26(44-32(41)23-14-10-7-11-15-23)19-24-29(35(20,34)46-33(24,3)4)45-36-27(38)16-17-28(36)39/h6-15,20,24-26,29-30H,16-19H2,1-5H3/t20-,24-,25+,26+,29-,30+,34-,35-/m1/s1
Smiles	C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)ON5C(=O)CCC5=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6
Nring	6.0
Defined Bond Stereocenter Count	0.0

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

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