[(13S,16S)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-2,5,8,11,14,30-hexaoxo-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-28-yl] acetate
PubChem CID: 5320896
Connections displayed (default: 10).
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| Topological Polar Surface Area | 301.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(13S,16S)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-2,5,8,11,14,30-hexaoxo-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-28-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C47H58N6O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQXPDCSSMUFLBC-WUWYLGKPSA-N |
| Fcsp3 | 0.4680851063829787 |
| Logs | -2.451 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.629 |
| Compound Name | [(13S,16S)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-2,5,8,11,14,30-hexaoxo-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-28-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 962.391 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 962.391 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 963.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.609686878260873 |
| Inchi | InChI=1S/C47H58N6O16/c1-22-41(59)49-23(2)45(63)52(5)31(18-26-8-13-29(65-7)14-9-26)42(60)50-24(3)46(64)53(6)32-19-27-10-15-30(16-11-27)67-34-20-28(40(66-25(4)55)36(44(62)48-22)51-43(32)61)12-17-33(34)68-47-39(58)38(57)37(56)35(21-54)69-47/h8-17,20,22-24,31-32,35-40,47,54,56-58H,18-19,21H2,1-7H3,(H,48,62)(H,49,59)(H,50,60)(H,51,61)/t22?,23?,24-,31?,32-,35+,36?,37+,38-,39+,40?,47+/m0/s1 |
| Smiles | C[C@H]1C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1)CC5=CC=C(C=C5)OC)C)C)C)NC2=O)OC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients