methyl 2-[(1R,5R,6S,7S,9S,10S,11R,12R,13R,14R,15R,21S,25S)-21-acetyl-6,7,13,15-tetraacetyloxy-10-(acetyloxymethyl)-12-hydroxy-3,8,14-trimethyl-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-9-yl]acetate
PubChem CID: 102475030
Connections displayed (default: 10).
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| Topological Polar Surface Area | 262.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl 2-[(1R,5R,6S,7S,9S,10S,11R,12R,13R,14R,15R,21S,25S)-21-acetyl-6,7,13,15-tetraacetyloxy-10-(acetyloxymethyl)-12-hydroxy-3,8,14-trimethyl-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-9-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C41H46O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIXNSBLXKXZOND-ZLNQOQIJSA-N |
| Fcsp3 | 0.7073170731707317 |
| Logs | -4.315 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.16 |
| Compound Name | methyl 2-[(1R,5R,6S,7S,9S,10S,11R,12R,13R,14R,15R,21S,25S)-21-acetyl-6,7,13,15-tetraacetyloxy-10-(acetyloxymethyl)-12-hydroxy-3,8,14-trimethyl-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-9-yl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 858.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 858.258 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 858.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.79420953770492 |
| Inchi | InChI=1S/C41H46O20/c1-16(42)38-27-22(11-12-52-27)26(54-18(3)44)34(8)28(55-19(4)45)25(49)41-36(15-53-17(2)43)23(13-24(48)51-10)33(7)14-37(36)40(58-21(6)47,30(33)56-20(5)46)31(57-32(38)50)39(41,29(34)38)60-35(9,59-37)61-41/h11-12,23,25-26,28-31,49H,13-15H2,1-10H3/t23-,25+,26-,28-,29-,30-,31?,33?,34+,35?,36+,37+,38+,39+,40-,41-/m0/s1 |
| Smiles | CC(=O)[C@@]12[C@@H]3[C@@]([C@H]([C@H]([C@@]45[C@]36C([C@]7([C@H](C8(C[C@]7([C@]4([C@H]8CC(=O)OC)COC(=O)C)OC(O5)(O6)C)C)OC(=O)C)OC(=O)C)OC1=O)O)OC(=O)C)([C@H](C9=C2OC=C9)OC(=O)C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients