2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoic acid
PubChem CID: 162914026
Connections displayed (default: 10).
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| Topological Polar Surface Area | 820.0 |
|---|---|
| Hydrogen Bond Donor Count | 27.0 |
| Heavy Atom Count | 124.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C75H52O49 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTXDBFGLXYJPHA-MCIBRZOLSA-N |
| Fcsp3 | 0.16 |
| Logs | -2.921 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.484 |
| Compound Name | 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1736.16 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1736.16 |
| Hydrogen Bond Acceptor Count | 49.0 |
| Molecular Weight | 1737.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.058748464516134 |
| Inchi | InChI=1S/C75H52O49/c76-23-1-14(2-24(77)40(23)84)66(102)121-61-59-34-12-112-68(104)17-10-32(47(91)50(94)37(17)36-16(70(106)119-59)5-27(80)42(86)49(36)93)115-57-21(7-29(82)44(88)54(57)98)72(108)124-64-62(122-67(103)15-3-25(78)41(85)26(79)4-15)60-35(118-75(64)111)13-113-69(105)18-9-31(114-56-20(65(100)101)6-28(81)43(87)53(56)97)46(90)51(95)38(18)39-19(71(107)120-60)11-33(48(92)52(39)96)116-58-22(8-30(83)45(89)55(58)99)73(109)123-63(61)74(110)117-34/h1-11,34-35,59-64,74-99,110-111H,12-13H2,(H,100,101)/t34-,35-,59-,60-,61+,62+,63-,64-,74+,75-/m1/s1 |
| Smiles | C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@H](O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)O[C@@H]7[C@@H](COC(=O)C8=CC(=C(C(=C86)O)O)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O[C@H]([C@@H]([C@H]7OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2OC2=C(C(=C(C(=C2)C(=O)O1)C1=C(C(=C(C=C1C(=O)O3)O)O)O)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
| Nring | 15.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrostis Epigeios (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clematis Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Litsea Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients