(1S,13Z,17R,18R)-9-Hydroxy-4,5-dimethoxy-16-oxa-23-azapentacyclo[15.7.1.18,12.02,7.018,23]hexacosa-2,4,6,8,10,12(26),13-heptaen-15-one

PubChem CID: 11953946

Connections displayed (default: 10).

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Compound Synonyms	(1S,13Z,17R,18R)-9-Hydroxy-4,5-dimethoxy-16-oxa-23-azapentacyclo[15.7.1.18,12.02,7.018,23]hexacosa-2,4,6,8,10,12(26),13-heptaen-15-one
Topological Polar Surface Area	68.2
Hydrogen Bond Donor Count	1.0
Heavy Atom Count	32.0
Isotope Atom Count	0.0
Molecular Complexity	698.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	3.0
Iupac Name	(1S,13Z,17R,18R)-9-hydroxy-4,5-dimethoxy-16-oxa-23-azapentacyclo[15.7.1.18,12.02,7.018,23]hexacosa-2,4,6,8,10,12(26),13-heptaen-15-one
Prediction Hob	1.0
Xlogp	4.5
Molecular Formula	C26H29NO5
Prediction Swissadme	1.0
Inchi Key	UBSAECZDGDZVCX-CZRXUGQMSA-N
Fcsp3	0.4230769230769231
Logs	-2.172
Rotatable Bond Count	2.0
Logd	2.336
Compound Name	(1S,13Z,17R,18R)-9-Hydroxy-4,5-dimethoxy-16-oxa-23-azapentacyclo[15.7.1.18,12.02,7.018,23]hexacosa-2,4,6,8,10,12(26),13-heptaen-15-one
Prediction Hob Swissadme	1.0
Exact Mass	435.205
Formal Charge	0.0
Monoisotopic Mass	435.205
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	435.5
Covalent Unit Count	1.0
Total Atom Stereocenter Count	3.0
Total Bond Stereocenter Count	1.0
Esol	-5.4955240000000005
Inchi	InChI=1S/C26H29NO5/c1-30-24-13-18-17-12-23(21-5-3-4-10-27(21)15-17)32-26(29)9-7-16-6-8-22(28)20(11-16)19(18)14-25(24)31-2/h6-9,11,13-14,17,21,23,28H,3-5,10,12,15H2,1-2H3/b9-7-/t17-,21-,23-/m1/s1
Smiles	COC1=C(C=C2C(=C1)[C@@H]3C[C@H]([C@H]4CCCCN4C3)OC(=O)/C=C\C5=CC2=C(C=C5)O)OC
Nring	1.0
Defined Bond Stereocenter Count	1.0

1. Outgoing r'ship FOUND_IN to/from Decodon Verticillatus (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Rauvolfia Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients

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