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-[[(9R,10S,11R,12S,14S)-3,4,20,21,22-pentahydroxy-8,17-dioxo-10,11,12-tris[(3,4,5-trihydroxybenzoyl)oxy]-13,16-dioxatetracyclo[16.4.0.02,7.09,14]docosa-1(22),2,4,6,18,20-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]benzoic acid
PubChem CID: 145950621
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4174325 |
|---|---|
| Topological Polar Surface Area | 955.0 |
| Hydrogen Bond Donor Count | 32.0 |
| Heavy Atom Count | 145.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 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-[[(9R,10S,11R,12S,14S)-3,4,20,21,22-pentahydroxy-8,17-dioxo-10,11,12-tris[(3,4,5-trihydroxybenzoyl)oxy]-13,16-dioxatetracyclo[16.4.0.02,7.09,14]docosa-1(22),2,4,6,18,20-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]benzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C89H62O56 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGGIDNHTNYWEBP-XKMQQPDDSA-N |
| Fcsp3 | 0.1348314606741573 |
| Logs | -3.108 |
| Rotatable Bond Count | 23.0 |
| Logd | 1.721 |
| Compound Name | 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-[[(9R,10S,11R,12S,14S)-3,4,20,21,22-pentahydroxy-8,17-dioxo-10,11,12-tris[(3,4,5-trihydroxybenzoyl)oxy]-13,16-dioxatetracyclo[16.4.0.02,7.09,14]docosa-1(22),2,4,6,18,20-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]benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2026.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2026.2 |
| Hydrogen Bond Acceptor Count | 56.0 |
| Molecular Weight | 2027.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -14.334725386206902 |
| Inchi | InChI=1S/C89H62O56/c90-30-1-19(2-31(91)54(30)105)79(124)140-74-52-46(137-88(144-83(128)23-9-38(98)58(109)39(99)10-23)76(74)142-81(126)21-5-34(94)56(107)35(95)6-21)17-133-84(129)25-11-40(100)59(110)65(116)49(25)48-24(53(52)104)15-44(63(114)67(48)118)136-72-29(14-43(103)62(113)70(72)121)87(132)145-89-77(143-82(127)22-7-36(96)57(108)37(97)8-22)75(141-80(125)20-3-32(92)55(106)33(93)4-20)73-47(138-89)18-134-85(130)26-12-41(101)60(111)66(117)50(26)51-27(86(131)139-73)16-45(64(115)68(51)119)135-71-28(78(122)123)13-42(102)61(112)69(71)120/h1-16,46-47,52,73-77,88-103,105-121H,17-18H2,(H,122,123)/t46-,47-,52+,73-,74+,75+,76-,77-,88+,89+/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)C(=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)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 | 15.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liquidambar Formosana (Plant) Rel Props:Source_db:cmaup_ingredients