[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-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-12-yl] 2-[5-[[(10R,11S,12R,13S,15R)-12-[2-[5-[[(10R,12S,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,11,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-12-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-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-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
PubChem CID: 155541797
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4519143 |
|---|---|
| Topological Polar Surface Area | 1310.0 |
| Hydrogen Bond Donor Count | 43.0 |
| Heavy Atom Count | 200.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 6650.0 |
| 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-11,13-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-12-yl] 2-[5-[[(10R,11S,12R,13S,15R)-12-[2-[5-[[(10R,12S,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,11,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-12-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-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-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C122H84O78 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGSMAWFQONMDSF-ADTLDIINSA-N |
| Fcsp3 | 0.1393442622950819 |
| Logs | -2.813 |
| Rotatable Bond Count | 31.0 |
| Logd | 1.699 |
| Compound Name | [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-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-12-yl] 2-[5-[[(10R,11S,12R,13S,15R)-12-[2-[5-[[(10R,12S,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,11,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-12-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-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-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2797.26 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2796.26 |
| Hydrogen Bond Acceptor Count | 78.0 |
| Molecular Weight | 2797.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -20.022803199999927 |
| Inchi | InChI=1S/C122H84O78/c123-40-1-25(2-41(124)70(40)143)104(166)189-97-95-62(23-181-111(173)32-15-52(135)77(150)85(158)64(32)66-34(113(175)187-95)17-54(137)79(152)87(66)160)185-119(196-108(170)29-9-48(131)74(147)49(132)10-29)100(97)194-117(179)38-21-58(141)83(156)91(164)93(38)183-60-13-30(11-50(133)75(60)148)109(171)197-120-101(98(190-105(167)26-3-42(125)71(144)43(126)4-26)96-63(186-120)24-182-112(174)33-16-53(136)78(151)86(159)65(33)67-35(114(176)188-96)18-55(138)80(153)88(67)161)195-118(180)39-22-59(142)84(157)92(165)94(39)184-61-14-31(12-51(134)76(61)149)110(172)198-121-102(192-107(169)28-7-46(129)73(146)47(130)8-28)99(191-106(168)27-5-44(127)72(145)45(128)6-27)103-122(200-121)199-116(178)37-20-57(140)82(155)90(163)69(37)68-36(115(177)193-103)19-56(139)81(154)89(68)162/h1-22,62-63,95-103,119-165H,23-24H2/t62-,63-,95-,96-,97+,98+,99-,100-,101-,102-,103+,119+,120+,121-,122+/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(=C4OC5=CC(=CC(=C5O)O)C(=O)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2OC2=CC(=CC(=C2O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@H]3[C@H](O2)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)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)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 | 21.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tamarix Nilotica (Plant) Rel Props:Source_db:cmaup_ingredients