Phytochemical: [(2R,3R,6S,8R,13S,17R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

Connections displayed (default: 10).

Loading graph...

Prediction Swissadme	0.0
Topological Polar Surface Area	102.0
Hydrogen Bond Donor Count	0.0
Inchi Key	LYUPEIXJYAJCHL-BYOJBDNCSA-N
Fcsp3	0.7714285714285715
Rotatable Bond Count	12.0
Heavy Atom Count	45.0
Compound Name	[(2R,3R,6S,8R,13S,17R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Prediction Hob Swissadme	0.0
Exact Mass	627.341
Formal Charge	0.0
Monoisotopic Mass	627.341
Isotope Atom Count	0.0
Molecular Complexity	1140.0
Hydrogen Bond Acceptor Count	10.0
Molecular Weight	627.8
Database Name	cmaup_ingredients;pubchem
Covalent Unit Count	1.0
Defined Atom Stereocenter Count	6.0
Iupac Name	[(2R,3R,6S,8R,13S,17R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Total Atom Stereocenter Count	13.0
Total Bond Stereocenter Count	0.0
Prediction Hob	0.0
Esol	-5.086371666666667
Inchi	InChI=1S/C35H49NO9/c1-8-36-17-33(18-39-3)14-13-25(42-6)35-23-15-22-24(41-5)16-34(45-19(2)37,27(31(35)36)29(43-7)30(33)35)26(23)28(22)44-32(38)20-9-11-21(40-4)12-10-20/h9-12,22-31H,8,13-18H2,1-7H3/t22?,23-,24+,25?,26-,27?,28?,29?,30-,31?,33+,34-,35?/m1/s1
Smiles	CCN1C[C@@]2(CCC(C34[C@@H]2C(C(C31)[C@]5(C[C@@H](C6C[C@@H]4[C@@H]5C6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC
Xlogp	3.3
Defined Bond Stereocenter Count	0.0
Molecular Formula	C35H49NO9

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

GRAYU Website