(9R)-6,12-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,5,7,10(17),11,13-heptaen-4-one
PubChem CID: 25082685
Connections displayed (default: 10).
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| Topological Polar Surface Area | 222.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1950.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (9R)-6,12-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,5,7,10(17),11,13-heptaen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C56H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVRANLUZOJSBTA-ZDOZYXMHSA-N |
| Fcsp3 | 0.0892857142857142 |
| Logs | -4.818 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.337 |
| Compound Name | (9R)-6,12-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,5,7,10(17),11,13-heptaen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 902.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 902.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 902.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.700735482352943 |
| Inchi | InChI=1S/C56H38O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45,51-53,55,57-61,63-66H/t45-,51-,52-,53-,55+/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2[C@@H](C3=C4[C@H]([C@@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)[C@@H]7C8=C9C(=CC(=C8)O)OC(=C9C1=CC(=O)C=C(C1=C7C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Upuna Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients