[(10R,11R,13S,14S,15R)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-[[(1S,2R,19S,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-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-28-yl]oxy]benzoate
PubChem CID: 163017026
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 | 3820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(10R,11R,13S,14S,15R)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-[[(1S,2R,19S,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-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-28-yl]oxy]benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C75H52O48 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSZMIQZFBLGYLQ-GJEQTCIRSA-N |
| Fcsp3 | 0.16 |
| Logs | -4.09 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.558 |
| Compound Name | [(10R,11R,13S,14S,15R)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-[[(1S,2R,19S,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-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-28-yl]oxy]benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1720.16 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1720.16 |
| Hydrogen Bond Acceptor Count | 48.0 |
| Molecular Weight | 1721.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.123274648780493 |
| Inchi | InChI=1S/C75H52O48/c76-23-1-14(2-24(77)42(23)86)65(102)112-12-34-59(61-63(74(111)115-34)121-71(108)19-8-30(83)46(90)53(97)38(19)36-17(69(106)119-61)6-28(81)44(88)51(36)95)118-73(110)22-10-32(85)49(93)57(101)58(22)114-33-11-21-41(56(100)50(33)94)40-16(5-27(80)48(92)55(40)99)68(105)117-60-35(13-113-67(21)104)116-75(123-66(103)15-3-25(78)43(87)26(79)4-15)64-62(60)120-70(107)18-7-29(82)45(89)52(96)37(18)39-20(72(109)122-64)9-31(84)47(91)54(39)98/h1-11,34-35,59-64,74-101,111H,12-13H2/t34-,35+,59-,60-,61+,62+,63+,64-,74+,75-/m0/s1 |
| Smiles | C1[C@@H]2[C@@H]([C@@H]3[C@@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)OC9=C(C(=C(C=C9C(=O)O[C@H]1[C@@H](O[C@H]([C@H]2[C@@H]1OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O |
| Nring | 14.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corchorus Trilocularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helianthus Ciliaris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lonicera Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients