[(1S,2S,6S,9S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-17-acetyloxy-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate
PubChem CID: 102093842
Connections displayed (default: 10).
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| Topological Polar Surface Area | 213.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(1S,2S,6S,9S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-17-acetyloxy-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C39H61NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWZQQKSYGPDWKZ-BRNBNTERSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -3.43 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.57 |
| Compound Name | [(1S,2S,6S,9S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-17-acetyloxy-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 751.414 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 751.414 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 751.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.824648200000001 |
| Inchi | InChI=1S/C39H61NO13/c1-9-19(4)32(44)52-31-26(42)25-21(17-40-16-18(3)11-12-23(40)36(25,8)47)22-15-37-29(38(22,31)48)27(43)28(50-20(5)41)30-34(37,6)14-13-24(39(30,49)53-37)51-33(45)35(7,46)10-2/h18-19,21-31,42-43,46-49H,9-17H2,1-8H3/t18-,19+,21-,22-,23-,24-,25+,26+,27+,28-,29+,30-,31-,34-,35-,36?,37+,38-,39+/m0/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3C2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients