[(10S,11R,12R,13R,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
PubChem CID: 16182828
Connections displayed (default: 10).
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| Topological Polar Surface Area | 744.0 |
|---|---|
| Hydrogen Bond Donor Count | 25.0 |
| Heavy Atom Count | 112.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(10S,11R,12R,13R,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C68H48O44 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZPZGYCWGFJTKT-ZKPAMKMMSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -2.672 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.22 |
| Compound Name | [(10S,11R,12R,13R,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1568.15 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1568.15 |
| Hydrogen Bond Acceptor Count | 44.0 |
| Molecular Weight | 1569.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.699388457142861 |
| Inchi | InChI=1S/C68H48O44/c69-20-1-12(2-28(37(20)77)104-54-19(9-27(76)44(84)51(54)91)66(101)112-67-53(93)52(92)55-29(105-67)10-102-60(95)13-3-21(70)38(78)45(85)31(13)33-15(62(97)107-55)5-23(72)40(80)47(33)87)59(94)111-68-58-57(109-64(99)17-7-25(74)42(82)49(89)35(17)36-18(65(100)110-58)8-26(75)43(83)50(36)90)56-30(106-68)11-103-61(96)14-4-22(71)39(79)46(86)32(14)34-16(63(98)108-56)6-24(73)41(81)48(34)88/h1-9,29-30,52-53,55-58,67-93H,10-11H2/t29-,30-,52-,53-,55-,56-,57+,58-,67-,68-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3OC4=CC(=CC(=C4O)O)C(=O)O[C@@H]5[C@H]6[C@H]([C@H]7[C@H](O5)COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O6)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casimiroa Tetrameria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cissus Quinquefolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Colchicum Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Heliomeris Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rosa Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Sinuatus (Plant) Rel Props:Source_db:cmaup_ingredients