[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(7S,10S,14R,16S,17R,19S,20R,22S)-17-acetyloxy-19-(3-hydroxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID: 6324766
Connections displayed (default: 10).
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| Topological Polar Surface Area | 206.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(7S,10S,14R,16S,17R,19S,20R,22S)-17-acetyloxy-19-(3-hydroxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C45H62O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRNWMHRNAPWZSV-AAUFKGCESA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.427 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.221 |
| Compound Name | [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(7S,10S,14R,16S,17R,19S,20R,22S)-17-acetyloxy-19-(3-hydroxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 858.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 858.404 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 859.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.207545000000002 |
| Inchi | InChI=1S/C45H62O16/c1-20(2)45(52,21(3)46)40-37-34(41(61-40)57-26(8)51)35-32(59-37)18-31-29-12-11-27-17-28(13-15-43(27,9)30(29)14-16-44(31,35)10)58-42-39(56-25(7)50)38(55-24(6)49)36(54-23(5)48)33(60-42)19-53-22(4)47/h18,20,27-28,32-42,52H,11-17,19H2,1-10H3/t27?,28-,32-,33+,34-,35?,36+,37+,38-,39+,40-,41-,42+,43-,44-,45?/m0/s1 |
| Smiles | CC(C)C([C@@H]1[C@H]2[C@@H]([C@H](O1)OC(=O)C)C3[C@@H](O2)C=C4[C@@]3(CCC5=C4CCC6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)(C(=O)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vernonia Guineensis (Plant) Rel Props:Source_db:cmaup_ingredients