(1R)-20,21,25-trimethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tridecaen-6-ol

PubChem CID: 10053935

Connections displayed (default: 10).

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Topological Polar Surface Area	90.8
Hydrogen Bond Donor Count	2.0
Heavy Atom Count	43.0
Isotope Atom Count	0.0
Molecular Complexity	957.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	1.0
Iupac Name	(1R)-20,21,25-trimethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tridecaen-6-ol
Prediction Hob	0.0
Xlogp	5.3
Molecular Formula	C35H34N2O6
Prediction Swissadme	0.0
Inchi Key	MQXGGMRXWGLPJV-AREMUKBSSA-N
Fcsp3	0.2857142857142857
Logs	-7.33
Rotatable Bond Count	3.0
Logd	3.628
Compound Name	(1R)-20,21,25-trimethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tridecaen-6-ol
Prediction Hob Swissadme	0.0
Exact Mass	578.242
Formal Charge	0.0
Monoisotopic Mass	578.242
Hydrogen Bond Acceptor Count	8.0
Molecular Weight	578.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	1.0
Total Bond Stereocenter Count	0.0
Esol	-6.994346255813957
Inchi	InChI=1S/C35H34N2O6/c1-39-30-17-22-10-12-36-26-15-21-6-9-28(38)29(16-21)42-24-7-4-20(5-8-24)14-27-33-23(11-13-37-27)18-32(40-2)34(41-3)35(33)43-31(30)19-25(22)26/h4-9,16-19,26,36,38H,10-15H2,1-3H3/t26-/m1/s1
Smiles	COC1=C2C=C3[C@@H](CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O2)OC)OC)C=C5)NCCC3=C1
Nring	8.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Euscaphis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients
3. Outgoing r'ship FOUND_IN to/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients

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