[(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,13S,15R)-13-[2-[[(10R,11S,28R,29R,31R)-3,4,5,16,17,18,21,22,23,29,37,38-dodecahydroxy-8,13,26,34-tetraoxo-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-36-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,22,23-pentahydroxy-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: 162818330
Connections displayed (default: 10).
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| Topological Polar Surface Area | 1240.0 |
|---|---|
| Hydrogen Bond Donor Count | 41.0 |
| Heavy Atom Count | 190.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 6230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| 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,13S,15R)-13-[2-[[(10R,11S,28R,29R,31R)-3,4,5,16,17,18,21,22,23,29,37,38-dodecahydroxy-8,13,26,34-tetraoxo-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-36-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,22,23-pentahydroxy-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 | 4.8 |
| Molecular Formula | C116H82O74 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKBNEYXHLADRAF-SYKNQMNXSA-N |
| Fcsp3 | 0.1551724137931034 |
| Logs | -1.965 |
| Rotatable Bond Count | 29.0 |
| Logd | 1.561 |
| 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,13S,15R)-13-[2-[[(10R,11S,28R,29R,31R)-3,4,5,16,17,18,21,22,23,29,37,38-dodecahydroxy-8,13,26,34-tetraoxo-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-36-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,22,23-pentahydroxy-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 | 2659.27 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2658.27 |
| Hydrogen Bond Acceptor Count | 74.0 |
| Molecular Weight | 2659.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -18.499077494736788 |
| Inchi | InChI=1S/C116H82O74/c117-39-1-24(2-40(118)67(39)136)100(157)172-22-59-93(96(184-102(159)26-5-43(121)69(138)44(122)6-26)98(187-103(160)27-7-45(123)70(139)46(124)8-27)115(177-59)189-105(162)29-11-49(127)72(141)50(128)12-29)182-112(169)37-18-55(133)77(146)86(155)88(37)175-57-20-35-65(84(153)79(57)148)64-32(15-52(130)76(145)83(64)152)109(166)181-92-60(23-173-106(35)163)178-116(99(188-104(161)28-9-47(125)71(140)48(126)10-28)95(92)183-101(158)25-3-41(119)68(137)42(120)4-25)190-113(170)38-19-56(134)78(147)87(156)90(38)179-89-36-13-30(66(135)85(89)154)61-31(14-51(129)73(142)80(61)149)108(165)180-91-58(21-174-107(36)164)176-114(171)97-94(91)185-110(167)33-16-53(131)74(143)81(150)62(33)63-34(111(168)186-97)17-54(132)75(144)82(63)151/h1-20,58-60,91-99,114-156,171H,21-23H2/t58-,59-,60-,91-,92-,93-,94+,95+,96+,97-,98-,99-,114-,115+,116+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=CC(=C(C(=C7O)O)OC8=C(C(=C(C=C8C(=O)O[C@H]9[C@@H]([C@H]([C@H]2[C@H](O9)COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)OC2=C(C(=C(C=C2C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)C(=O)O1)O)O)O |
| Nring | 20.0 |
| 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