(1S,2R,3R,4S,5R,8R,9R,10R,13R,14R,16S,17S,18R)-4-(2,3-dimethoxyphenyl)-11-ethyl-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-5,8,14-triol

PubChem CID: 163012755

Connections displayed (default: 10).

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Topological Polar Surface Area	110.0
Hydrogen Bond Donor Count	3.0
Heavy Atom Count	41.0
Isotope Atom Count	0.0
Molecular Complexity	1020.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	13.0
Iupac Name	(1S,2R,3R,4S,5R,8R,9R,10R,13R,14R,16S,17S,18R)-4-(2,3-dimethoxyphenyl)-11-ethyl-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-5,8,14-triol
Prediction Hob	0.0
Xlogp	1.2
Molecular Formula	C32H47NO8
Prediction Swissadme	0.0
Inchi Key	OLGZCXJLBHNVSV-DDQVRILVSA-N
Fcsp3	0.8125
Logs	-3.997
Rotatable Bond Count	8.0
Logd	1.886
Compound Name	(1S,2R,3R,4S,5R,8R,9R,10R,13R,14R,16S,17S,18R)-4-(2,3-dimethoxyphenyl)-11-ethyl-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-5,8,14-triol
Prediction Hob Swissadme	0.0
Exact Mass	573.33
Formal Charge	0.0
Monoisotopic Mass	573.33
Hydrogen Bond Acceptor Count	9.0
Molecular Weight	573.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	13.0
Total Bond Stereocenter Count	0.0
Esol	-3.7271000829268313
Inchi	InChI=1S/C32H47NO8/c1-7-33-15-29(16-37-2)20(34)13-21(39-4)32-18-14-30(35)11-12-31(36,24(28(32)33)26(41-6)27(29)32)23(18)22(30)17-9-8-10-19(38-3)25(17)40-5/h8-10,18,20-24,26-28,34-36H,7,11-16H2,1-6H3/t18-,20-,21+,22-,23-,24+,26+,27-,28-,29+,30-,31-,32+/m1/s1
Smiles	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(CC[C@]6(C[C@@H]4[C@@H]5[C@H]6C7=C(C(=CC=C7)OC)OC)O)O)OC)OC)O)COC
Nring	7.0
Defined Bond Stereocenter Count	0.0

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

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