(1R,6S,7S,11R,12R,19R)-7-(3,5-dihydroxyphenyl)-6,11,19-tris(4-hydroxyphenyl)-5-oxapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-2,4(8),9,13(18),14,16-hexaene-9,15,17-triol

PubChem CID: 122184222

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL3600413
Topological Polar Surface Area	171.0
Hydrogen Bond Donor Count	8.0
Heavy Atom Count	51.0
Isotope Atom Count	0.0
Molecular Complexity	1180.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	6.0
Iupac Name	(1R,6S,7S,11R,12R,19R)-7-(3,5-dihydroxyphenyl)-6,11,19-tris(4-hydroxyphenyl)-5-oxapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-2,4(8),9,13(18),14,16-hexaene-9,15,17-triol
Prediction Hob	0.0
Xlogp	6.8
Molecular Formula	C42H32O9
Prediction Swissadme	0.0
Inchi Key	OCYSKJMKPXUCTA-KNBYKECDSA-N
Fcsp3	0.1428571428571428
Logs	-3.89
Rotatable Bond Count	4.0
Logd	3.801
Compound Name	(1R,6S,7S,11R,12R,19R)-7-(3,5-dihydroxyphenyl)-6,11,19-tris(4-hydroxyphenyl)-5-oxapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-2,4(8),9,13(18),14,16-hexaene-9,15,17-triol
Prediction Hob Swissadme	0.0
Exact Mass	680.205
Formal Charge	0.0
Monoisotopic Mass	680.205
Hydrogen Bond Acceptor Count	9.0
Molecular Weight	680.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	6.0
Total Bond Stereocenter Count	0.0
Esol	-8.627948741176471
Inchi	InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-36-29(16-28(48)17-31(36)49)37-34(20-3-9-24(44)10-4-20)39-30(38(33)37)18-32-40(41(39)50)35(22-13-26(46)15-27(47)14-22)42(51-32)21-5-11-25(45)12-6-21/h1-18,33-35,37-38,42-50H/t33-,34+,35+,37+,38+,42-/m1/s1
Smiles	C1=CC(=CC=C1[C@H]2[C@H]3[C@H]([C@@H](C4=C(C5=C(C=C34)O[C@@H]([C@H]5C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)O)C8=CC=C(C=C8)O)C9=C2C(=CC(=C9)O)O)O
Nring	9.0
Defined Bond Stereocenter Count	0.0

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

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