[(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] 3,4,5-trihydroxy-2-[[(11R,12S,13R,14R,16S)-4,5,13,21,22-pentahydroxy-9,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-14-[(3,4,5-trihydroxybenzoyl)oxymethyl]-2,10,15,17-tetraoxatetracyclo[17.3.1.03,8.011,16]tricosa-1(23),3,5,7,19,21-hexaen-6-yl]oxy]benzoate
PubChem CID: 46833716
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4591237 |
|---|---|
| Topological Polar Surface Area | 800.0 |
| Hydrogen Bond Donor Count | 26.0 |
| Heavy Atom Count | 123.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| 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] 3,4,5-trihydroxy-2-[[(11R,12S,13R,14R,16S)-4,5,13,21,22-pentahydroxy-9,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-14-[(3,4,5-trihydroxybenzoyl)oxymethyl]-2,10,15,17-tetraoxatetracyclo[17.3.1.03,8.011,16]tricosa-1(23),3,5,7,19,21-hexaen-6-yl]oxy]benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C75H54O48 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBNHFITZYPQVCB-DIPFLXFMSA-N |
| Fcsp3 | 0.16 |
| Logs | -2.614 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.559 |
| 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] 3,4,5-trihydroxy-2-[[(11R,12S,13R,14R,16S)-4,5,13,21,22-pentahydroxy-9,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-14-[(3,4,5-trihydroxybenzoyl)oxymethyl]-2,10,15,17-tetraoxatetracyclo[17.3.1.03,8.011,16]tricosa-1(23),3,5,7,19,21-hexaen-6-yl]oxy]benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1722.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1722.18 |
| Hydrogen Bond Acceptor Count | 48.0 |
| Molecular Weight | 1723.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.08627384878049 |
| Inchi | InChI=1S/C75H54O48/c76-26-1-17(2-27(77)44(26)88)65(102)111-15-40-53(97)61(118-66(103)18-3-28(78)45(89)29(79)4-18)63-74(115-40)123-69(106)21-9-34(84)48(92)38(10-21)113-59-25(73(110)120-63)14-39(52(96)57(59)101)114-58-24(13-37(87)51(95)56(58)100)72(109)121-64-62(119-67(104)19-5-30(80)46(90)31(81)6-19)60-41(116-75(64)122-68(105)20-7-32(82)47(91)33(83)8-20)16-112-70(107)22-11-35(85)49(93)54(98)42(22)43-23(71(108)117-60)12-36(86)50(94)55(43)99/h1-14,40-41,53,60-64,74-101H,15-16H2/t40-,41-,53-,60-,61+,62+,63-,64-,74+,75+/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=C(C(=C6C(=C5)C(=O)O[C@@H]7[C@H]([C@@H]([C@H](O[C@H]7OC(=O)C8=CC(=C(C(=C8)O6)O)O)COC(=O)C9=CC(=C(C(=C9)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 | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tamarix Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients