[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-12-yl] 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-trihydroxybenzoate
PubChem CID: 162818221
Connections displayed (default: 10).
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| Topological Polar Surface Area | 1100.0 |
|---|---|
| Hydrogen Bond Donor Count | 36.0 |
| Heavy Atom Count | 168.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 5480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-12-yl] 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-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C102H72O66 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXPRPZBXDOXKPN-UOBJBKANSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -2.666 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.331 |
| Compound Name | [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-12-yl] 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-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2353.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2352.23 |
| Hydrogen Bond Acceptor Count | 66.0 |
| Molecular Weight | 2353.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -16.08106125714283 |
| Inchi | InChI=1S/C102H72O66/c103-31-1-19(2-32(104)55(31)115)88(136)163-82-79-46(16-151-91(139)22-7-37(109)58(118)67(127)49(22)50-23(94(142)160-79)8-38(110)59(119)68(50)128)157-100(148)85(82)166-97(145)29-11-41(113)62(122)74(134)77(29)155-44-14-26-53(71(131)65(44)125)54-27-15-45(66(126)72(54)132)156-78-30(12-42(114)63(123)75(78)135)99(147)167-86-83(164-89(137)20-3-33(105)56(116)34(106)4-20)80-47(158-101(86)149)17-152-92(140)25-13-43(64(124)70(130)52(25)51-24(95(143)161-80)9-39(111)60(120)69(51)129)154-76-28(10-40(112)61(121)73(76)133)98(146)168-87-84(165-90(138)21-5-35(107)57(117)36(108)6-21)81(162-96(27)144)48(159-102(87)150)18-153-93(26)141/h1-15,46-48,79-87,100-135,148-150H,16-18H2/t46-,47-,48-,79-,80-,81-,82+,83+,84+,85-,86-,87-,100-,101+,102-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@@H]7[C@@H]([C@H]([C@@H](O6)O)OC(=O)C8=CC(=C(C(=C8OC9=C(C(=C2C(=C9)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O)OC(=O)C3=CC(=C(C(=C3OC3=C(C(=C5C(=C3)C(=O)O7)O)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C3=CC(=C(C(=C32)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Nring | 20.0 |
| 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