[(8S,9S,10S,11S,13R)-2,3,9,10,19,20-hexahydroxy-6,16-dioxo-7,12,15,24-tetraoxapentacyclo[19.2.1.05,23.08,13.017,22]tetracosa-1(23),2,4,17,19,21-hexaen-11-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 102214390
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 263.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(8S,9S,10S,11S,13R)-2,3,9,10,19,20-hexahydroxy-6,16-dioxo-7,12,15,24-tetraoxapentacyclo[19.2.1.05,23.08,13.017,22]tetracosa-1(23),2,4,17,19,21-hexaen-11-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C29H22O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYYDBEUJTVLEFP-WFKAZSBBSA-N |
| Fcsp3 | 0.2068965517241379 |
| Logs | -5.457 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.338 |
| Compound Name | [(8S,9S,10S,11S,13R)-2,3,9,10,19,20-hexahydroxy-6,16-dioxo-7,12,15,24-tetraoxapentacyclo[19.2.1.05,23.08,13.017,22]tetracosa-1(23),2,4,17,19,21-hexaen-11-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.091 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.091 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 626.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.824714244444448 |
| Inchi | InChI=1S/C29H22O16/c30-12-3-1-9(5-13(12)31)2-4-17(34)43-29-23(38)22(37)24-16(42-29)8-41-27(39)10-6-14(32)20(35)25-18(10)19-11(28(40)45-24)7-15(33)21(36)26(19)44-25/h1-7,16,22-24,29-33,35-38H,8H2/b4-2-/t16-,22+,23+,24-,29+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)OC(=O)/C=C\C3=CC(=C(C=C3)O)O)O)O)OC(=O)C4=CC(=C(C5=C4C6=C(O5)C(=C(C=C6C(=O)O1)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients