(1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(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),5,7,15-pentaen-14-one

PubChem CID: 155565522

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL4578982
Topological Polar Surface Area	165.0
Hydrogen Bond Donor Count	6.0
Heavy Atom Count	37.0
Isotope Atom Count	0.0
Molecular Complexity	932.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	9.0
Iupac Name	(1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(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),5,7,15-pentaen-14-one
Prediction Hob	0.0
Xlogp	0.1
Molecular Formula	C26H30N2O9
Prediction Swissadme	0.0
Inchi Key	FOAZQQSEMRNQCF-AZVRXDBZSA-N
Fcsp3	0.5
Logs	-3.011
Rotatable Bond Count	4.0
Logd	0.965
Compound Name	(1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(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),5,7,15-pentaen-14-one
Prediction Hob Swissadme	0.0
Exact Mass	514.195
Formal Charge	0.0
Monoisotopic Mass	514.195
Hydrogen Bond Acceptor Count	9.0
Molecular Weight	514.5
Covalent Unit Count	1.0
Total Atom Stereocenter Count	9.0
Total Bond Stereocenter Count	0.0
Esol	-2.983892200000001
Inchi	InChI=1S/C26H30N2O9/c1-2-12-15-8-18-20-14(13-4-3-11(30)7-17(13)27-20)5-6-28(18)24(34)16(15)10-35-25(12)37-26-23(33)22(32)21(31)19(9-29)36-26/h2-4,7,10,12,15,18-19,21-23,25-27,29-33H,1,5-6,8-9H2/t12-,15+,18-,19-,21-,22+,23-,25+,26+/m1/s1
Smiles	C=C[C@@H]1[C@@H]2C[C@@H]3C4=C(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=C(N4)C=C(C=C6)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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