[(2R,3R,4S,5R,6S)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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]-3,4,5-trihydroxybenzoate
PubChem CID: 162852654
Connections displayed (default: 10).
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| Topological Polar Surface Area | 811.0 |
|---|---|
| Hydrogen Bond Donor Count | 27.0 |
| Heavy Atom Count | 123.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| 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] 2-[[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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]-3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C75H56O48 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZKRHXBWWVWLPA-BHQXKTBJSA-N |
| Fcsp3 | 0.16 |
| Logs | -1.608 |
| Rotatable Bond Count | 24.0 |
| Logd | 1.391 |
| 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] 2-[[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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]-3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1724.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1724.19 |
| Hydrogen Bond Acceptor Count | 48.0 |
| Molecular Weight | 1725.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.727973048780493 |
| Inchi | InChI=1S/C75H56O48/c76-27-1-18(2-28(77)46(27)90)65(102)112-17-43-60(62(120-67(104)20-5-31(80)48(92)32(81)6-20)64(122-69(106)22-9-35(84)50(94)36(85)10-22)75(116-43)123-70(107)23-11-37(86)51(95)38(87)12-23)118-73(110)26-14-40(89)53(97)57(101)58(26)114-41-15-25-45(56(100)54(41)98)44-24(13-39(88)52(96)55(44)99)72(109)117-59-42(16-113-71(25)108)115-74(111)63(121-68(105)21-7-33(82)49(93)34(83)8-21)61(59)119-66(103)19-3-29(78)47(91)30(79)4-19/h1-15,42-43,59-64,74-101,111H,16-17H2/t42-,43-,59-,60-,61+,62+,63-,64-,74-,75+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)OC7=C(C(=C(C=C7C(=O)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O |
| Nring | 12.0 |
| 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