[(1S,2R,3R,4R,5R,6S,7S,8S,9S,13S,16S,17R)-11-ethyl-5,7,8-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

PubChem CID: 70684345

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL2062942
Topological Polar Surface Area	118.0
Hydrogen Bond Donor Count	3.0
Heavy Atom Count	40.0
Isotope Atom Count	0.0
Molecular Complexity	1020.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	12.0
Iupac Name	[(1S,2R,3R,4R,5R,6S,7S,8S,9S,13S,16S,17R)-11-ethyl-5,7,8-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Prediction Hob	0.0
Xlogp	1.1
Molecular Formula	C31H43NO8
Prediction Swissadme	0.0
Inchi Key	CUEYEAKAMQYPKW-BLWMLLNJSA-N
Fcsp3	0.7741935483870968
Logs	-4.202
Rotatable Bond Count	8.0
Logd	2.423
Compound Name	[(1S,2R,3R,4R,5R,6S,7S,8S,9S,13S,16S,17R)-11-ethyl-5,7,8-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Prediction Hob Swissadme	0.0
Exact Mass	557.299
Formal Charge	0.0
Monoisotopic Mass	557.299
Hydrogen Bond Acceptor Count	9.0
Molecular Weight	557.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	13.0
Total Bond Stereocenter Count	0.0
Esol	-3.5862408000000006
Inchi	InChI=1S/C31H43NO8/c1-5-32-15-28(16-37-2)12-11-21(38-3)30-19-14-29(35)25(40-27(34)17-9-7-6-8-10-17)22(19)31(36,24(33)26(29)39-4)18(23(30)32)13-20(28)30/h6-10,18-26,33,35-36H,5,11-16H2,1-4H3/t18-,19+,20+,21-,22+,23?,24-,25+,26-,28-,29+,30+,31-/m0/s1
Smiles	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)COC
Nring	7.0
Defined Bond Stereocenter Count	0.0

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

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