[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-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-13-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-13-[3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(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-5-yl]oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]benzoate
PubChem CID: 145956719
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4161158 |
|---|---|
| Topological Polar Surface Area | 1310.0 |
| Hydrogen Bond Donor Count | 43.0 |
| Heavy Atom Count | 201.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 6640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-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-13-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-13-[3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(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-5-yl]oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C123H86O78 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMASISZXMLEPOZ-SFKHJRCFSA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -2.451 |
| Rotatable Bond Count | 31.0 |
| Logd | 1.624 |
| Compound Name | [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-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-13-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-13-[3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(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-5-yl]oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2811.28 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2810.28 |
| Hydrogen Bond Acceptor Count | 78.0 |
| Molecular Weight | 2811.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -20.04511388358203 |
| Inchi | InChI=1S/C123H86O78/c124-41-1-26(2-42(125)72(41)144)106(167)193-100-98-63(187-121(199-112(173)32-13-53(136)78(150)54(137)14-32)103(100)196-109(170)29-7-47(130)75(147)48(131)8-29)23-182-114(175)34-16-56(139)80(152)88(160)67(34)70-37(117(178)191-98)21-61(85(157)91(70)163)185-96-40(20-60(143)84(156)94(96)166)120(181)201-123-105(198-111(172)31-11-51(134)77(149)52(135)12-31)102(195-108(169)28-5-45(128)74(146)46(129)6-28)99-65(189-123)25-184-115(176)35-17-57(140)81(153)89(161)68(35)71-38(118(179)192-99)22-62(86(158)92(71)164)186-95-39(19-59(142)83(155)93(95)165)119(180)200-122-104(197-110(171)30-9-49(132)76(148)50(133)10-30)101(194-107(168)27-3-43(126)73(145)44(127)4-27)97-64(188-122)24-183-113(174)33-15-55(138)79(151)87(159)66(33)69-36(116(177)190-97)18-58(141)82(154)90(69)162/h1-22,63-65,97-105,121-166H,23-25H2/t63-,64-,65-,97-,98-,99-,100+,101+,102+,103-,104-,105-,121+,122+,123+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)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(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)OC8=C(C(=C(C=C8C(=O)O[C@H]9[C@@H]([C@H]([C@H]1[C@H](O9)COC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)OC1=C(C(=C(C=C1C(=O)O[C@H]1[C@@H]([C@H]([C@H]2[C@H](O1)COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O |
| Nring | 21.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liquidambar Formosana (Plant) Rel Props:Source_db:cmaup_ingredients