(1S,19R,20S)-19-ethenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,14-pentaen-16-one

PubChem CID: 155526153

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL4458033, BDBM50509492
Topological Polar Surface Area	145.0
Hydrogen Bond Donor Count	5.0
Heavy Atom Count	36.0
Isotope Atom Count	0.0
Molecular Complexity	899.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	8.0
Iupac Name	(1S,19R,20S)-19-ethenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,14-pentaen-16-one
Prediction Hob	0.0
Xlogp	0.9
Molecular Formula	C26H30N2O8
Prediction Swissadme	0.0
Inchi Key	IOINNCPOJWDQQN-VSPRGVPHSA-N
Fcsp3	0.5
Logs	-3.832
Rotatable Bond Count	4.0
Logd	1.778
Compound Name	(1S,19R,20S)-19-ethenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,14-pentaen-16-one
Prediction Hob Swissadme	0.0
Exact Mass	498.2
Formal Charge	0.0
Monoisotopic Mass	498.2
Hydrogen Bond Acceptor Count	9.0
Molecular Weight	498.5
Covalent Unit Count	1.0
Total Atom Stereocenter Count	8.0
Total Bond Stereocenter Count	0.0
Esol	-3.4251984000000006
Inchi	InChI=1S/C26H30N2O8/c1-2-12-11-34-25(33)15-9-28-7-6-13-20-16(27-21(13)17(28)8-14(12)15)4-3-5-18(20)35-26-24(32)23(31)22(30)19(10-29)36-26/h2-5,9,12,14,17,19,22-24,26-27,29-32H,1,6-8,10-11H2/t12-,14-,17-,19+,22+,23-,24+,26+/m0/s1
Smiles	C=C[C@H]1COC(=O)C2=CN3CCC4=C([C@@H]3C[C@@H]12)NC5=C4C(=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Nring	6.0
Defined Bond Stereocenter Count	0.0

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

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