[(12R,13S,14S,19S,23S,25R)-16,17-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 2-hydroxy-2-methylbutanoate
PubChem CID: 51027899
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(12R,13S,14S,19S,23S,25R)-16,17-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 2-hydroxy-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C41H63NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYTGGNIMZXFORS-ISIRUOLJSA-N |
| Fcsp3 | 0.902439024390244 |
| Logs | -3.472 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.513 |
| Compound Name | [(12R,13S,14S,19S,23S,25R)-16,17-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 2-hydroxy-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 793.425 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 793.425 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 793.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.318677600000002 |
| Inchi | InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19?,20?,23?,24?,25?,26?,27?,28-,29?,30?,31?,32?,33+,36+,37?,38?,39-,40+,41-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@H](C2C(CN3CC(CCC3C2(C)O)C)C4[C@@]1(C5C(C(C6[C@]7([C@]5(C4)O[C@@]6(C(CC7)OC(=O)C(C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veratrum Album (Plant) Rel Props:Source_db:cmaup_ingredients