[(1R,2S,3S,4R,5R,6S,7S,8S,9R,10R,13S,17R,18R)-8-acetyloxy-2,5,7-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

PubChem CID: 101426110

Connections displayed (default: 10).

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Topological Polar Surface Area	153.0
Hydrogen Bond Donor Count	4.0
Heavy Atom Count	42.0
Isotope Atom Count	0.0
Molecular Complexity	1130.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	13.0
Iupac Name	[(1R,2S,3S,4R,5R,6S,7S,8S,9R,10R,13S,17R,18R)-8-acetyloxy-2,5,7-trihydroxy-6,18-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	0.0
Molecular Formula	C31H41NO10
Prediction Swissadme	0.0
Inchi Key	ORHDQVNYZXBIHU-DKZHOWHKSA-N
Fcsp3	0.7419354838709677
Logs	-3.519
Rotatable Bond Count	9.0
Logd	1.19
Compound Name	[(1R,2S,3S,4R,5R,6S,7S,8S,9R,10R,13S,17R,18R)-8-acetyloxy-2,5,7-trihydroxy-6,18-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	587.273
Formal Charge	0.0
Monoisotopic Mass	587.273
Hydrogen Bond Acceptor Count	11.0
Molecular Weight	587.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	13.0
Total Bond Stereocenter Count	0.0
Esol	-2.982643485714286
Inchi	InChI=1S/C31H41NO10/c1-16(33)42-31-18-19(39-3)20-27(15-38-2)11-8-12-28(20,22(18)32-14-27)30(37)13-29(36,25(40-4)23(31)34)24(21(30)31)41-26(35)17-9-6-5-7-10-17/h5-7,9-10,18-25,32,34,36-37H,8,11-15H2,1-4H3/t18-,19-,20+,21-,22+,23-,24+,25-,27-,28+,29+,30-,31-/m0/s1
Smiles	CC(=O)O[C@@]12[C@H]3[C@@H]([C@@H]4[C@]5(CCC[C@@]4([C@@H]3NC5)[C@]6([C@@H]1[C@H]([C@](C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)O)COC)OC
Nring	7.0
Defined Bond Stereocenter Count	0.0

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

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