Nilotinin M4
PubChem CID: 46833715
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| Compound Synonyms | nilotinin M4, 2-(((11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo(34.3.1.03,8.011,33.013,31.016,21.022,27)tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl)oxy)-3,4,5-trihydroxybenzoic acid, 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoic acid, CHEMBL1096301 |
|---|---|
| Topological Polar Surface Area | 520.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C48H32O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIECMEYDMBZCPR-AAUHFVRHSA-N |
| Fcsp3 | 0.125 |
| Logs | -3.564 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.669 |
| Compound Name | Nilotinin M4 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1104.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1104.09 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1104.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.337983789873421 |
| Inchi | InChI=1S/C48H32O31/c49-16-1-10(2-17(50)27(16)55)43(67)77-40-39-24(9-72-45(69)12-5-19(52)29(57)33(61)25(12)26-13(46(70)76-39)6-20(53)30(58)34(26)62)75-48-41(40)78-47(71)15-8-23(74-37-14(42(65)66)7-21(54)31(59)35(37)63)32(60)36(64)38(15)73-22-4-11(44(68)79-48)3-18(51)28(22)56/h1-8,24,39-41,48-64H,9H2,(H,65,66)/t24-,39-,40+,41-,48+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O3)OC6=C(C(=C(C=C6C(=O)O)O)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tamarix Nilotica (Plant) Rel Props:Source_db:cmaup_ingredients