[(2R,3R,4S,5R,6S)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate
PubChem CID: 162970008
Connections displayed (default: 10).
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| Topological Polar Surface Area | 703.0 |
|---|---|
| Hydrogen Bond Donor Count | 23.0 |
| Heavy Atom Count | 110.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Is Pains | True |
| Molecular Formula | C68H52O42 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFKHJTCACUOKON-ZWHKBRLASA-N |
| Fcsp3 | 0.1764705882352941 |
| Rotatable Bond Count | 21.0 |
| Compound Name | [(2R,3R,4S,5R,6S)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1540.19 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1540.19 |
| Hydrogen Bond Acceptor Count | 42.0 |
| Molecular Weight | 1541.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.273965490909093 |
| Inchi | InChI=1S/C68H52O42/c69-26-3-18(4-27(70)45(26)81)60(92)100-17-41-57(58(108-62(94)20-7-30(73)47(83)31(74)8-20)59(109-63(95)21-9-32(75)48(84)33(76)10-21)68(105-41)110-64(96)22-11-34(77)49(85)35(78)12-22)107-67(99)25-14-37(80)51(87)55(91)56(25)103-39-15-24-44(54(90)52(39)88)43-23(13-36(79)50(86)53(43)89)66(98)104-38-1-2-42(102-40(38)16-101-65(24)97)106-61(93)19-5-28(71)46(82)29(72)6-19/h3-15,38,40-42,57-59,68-91H,1-2,16-17H2/t38-,40+,41+,42-,57+,58-,59+,68-/m0/s1 |
| Smiles | C1C[C@@H](O[C@H]2[C@H]1OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)OC2)OC5=C(C(=C(C=C5C(=O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clusia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Davallia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senegalia Pennata (Plant) Rel Props:Source_db:cmaup_ingredients