(1R,2S,9R,10R,17R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
PubChem CID: 49866354
Connections displayed (default: 10).
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| Compound Synonyms | BDBM50362645 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | VOANMQWFRWOKSM-GIOPIZOPSA-N |
| Fcsp3 | 0.1428571428571428 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 68.0 |
| Compound Name | (1R,2S,9R,10R,17R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 906.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 906.268 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 906.9 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,9R,10R,17R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -11.334980941176472 |
| Inchi | InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-49(45(53(44)54(51)52)26-3-11-31(58)12-4-26)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-24,44-46,49-50,53,55-66H/t44-,45-,46-,49?,50-,53+,55+,56+/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2[C@@H]3[C@@H](C4=C(C=C(C=C4O)O)[C@H]5[C@@H](OC6=C5C3=C(C2C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)C(=C6)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O |
| Xlogp | 9.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C56H42O12 |
- 1. Outgoing r'ship
FOUND_INto/from Vatica Rassak (Plant) Rel Props:Source_db:cmaup_ingredients