(3S,4S,10R,11R,18R,19R)-3-(3,5-dihydroxyphenyl)-4,10,18-tris(4-hydroxyphenyl)-5,9-dioxapentacyclo[9.8.1.02,6.08,20.012,17]icosa-1,6,8(20),12(17),13,15-hexaene-14,16,19-triol
PubChem CID: 10842394
Connections displayed (default: 10).
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| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,4S,10R,11R,18R,19R)-3-(3,5-dihydroxyphenyl)-4,10,18-tris(4-hydroxyphenyl)-5,9-dioxapentacyclo[9.8.1.02,6.08,20.012,17]icosa-1,6,8(20),12(17),13,15-hexaene-14,16,19-triol |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C42H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AJCLKMHOIJLHRB-JHTHUSCRSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -4.568 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.606 |
| Compound Name | (3S,4S,10R,11R,18R,19R)-3-(3,5-dihydroxyphenyl)-4,10,18-tris(4-hydroxyphenyl)-5,9-dioxapentacyclo[9.8.1.02,6.08,20.012,17]icosa-1,6,8(20),12(17),13,15-hexaene-14,16,19-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 696.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.219397292307693 |
| Inchi | InChI=1S/C42H32O10/c43-23-7-1-19(2-8-23)33-35-29(16-28(48)17-30(35)49)36-38-32(52-42(36)21-5-11-25(45)12-6-21)18-31-37(39(38)40(33)50)34(22-13-26(46)15-27(47)14-22)41(51-31)20-3-9-24(44)10-4-20/h1-18,33-34,36,40-50H/t33-,34+,36-,40-,41-,42+/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2[C@H](C3=C4[C@@H]([C@H](OC4=CC5=C3[C@H]([C@@H](O5)C6=CC=C(C=C6)O)C7=C2C(=CC(=C7)O)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ilex Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients