[(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate

PubChem CID: 23642498

Connections displayed (default: 10).

Loading graph...

Compound Synonyms	CHEMBL442425
Topological Polar Surface Area	175.0
Hydrogen Bond Donor Count	0.0
Heavy Atom Count	50.0
Isotope Atom Count	0.0
Molecular Complexity	1420.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	8.0
Iupac Name	[(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
Prediction Hob	0.0
Xlogp	4.5
Molecular Formula	C37H46O13
Prediction Swissadme	0.0
Inchi Key	RUZCYGWELNHHAC-WNLBJZPJSA-N
Fcsp3	0.5405405405405406
Logs	-4.238
Rotatable Bond Count	13.0
Logd	2.388
Compound Name	[(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
Prediction Hob Swissadme	0.0
Exact Mass	698.294
Formal Charge	0.0
Monoisotopic Mass	698.294
Hydrogen Bond Acceptor Count	13.0
Molecular Weight	698.8
Covalent Unit Count	1.0
Total Atom Stereocenter Count	8.0
Total Bond Stereocenter Count	2.0
Esol	-6.263324399999999
Inchi	InChI=1S/C37H46O13/c1-19-16-17-36(9,10)34(48-25(7)41)31(45-22(4)38)29(43)20(2)18-28-30(49-35(44)27-14-12-11-13-15-27)21(3)33(47-24(6)40)37(28,50-26(8)42)32(19)46-23(5)39/h11-16,18,21,28,30-34H,17H2,1-10H3/b19-16+,20-18-/t21-,28+,30+,31+,32-,33+,34+,37-/m1/s1
Smiles	C[C@@H]1[C@@H]([C@@H]2/C=C(\C(=O)[C@@H]([C@@H](C(C/C=C(/[C@H]([C@]2([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)\C)(C)C)OC(=O)C)OC(=O)C)/C)OC(=O)C3=CC=CC=C3
Nring	3.0
Defined Bond Stereocenter Count	2.0

1. Outgoing r'ship FOUND_IN to/from Pedilanthus Tithymaloides (Plant) Rel Props:Source_db:npass_chem_all

Back to Browse Back to Home

GRAYU Website