[(1R,2S,3S,7S,8R,9S,10Z,12R,13R,14R,17R)-2,9-diacetyloxy-13-chloro-12-(hydroxymethyl)-8,17-dimethyl-4-methylidene-16-oxo-15,18-dioxatetracyclo[10.5.1.01,14.03,8]octadec-10-en-7-yl] acetate
PubChem CID: 25194849
Connections displayed (default: 10).
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,3S,7S,8R,9S,10Z,12R,13R,14R,17R)-2,9-diacetyloxy-13-chloro-12-(hydroxymethyl)-8,17-dimethyl-4-methylidene-16-oxo-15,18-dioxatetracyclo[10.5.1.01,14.03,8]octadec-10-en-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C26H33ClO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRZXIRDSOAIGOX-MMPADBQXSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.66 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.859 |
| Compound Name | [(1R,2S,3S,7S,8R,9S,10Z,12R,13R,14R,17R)-2,9-diacetyloxy-13-chloro-12-(hydroxymethyl)-8,17-dimethyl-4-methylidene-16-oxo-15,18-dioxatetracyclo[10.5.1.01,14.03,8]octadec-10-en-7-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.176 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.176 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 541.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.633056600000001 |
| Inchi | InChI=1S/C26H33ClO10/c1-12-7-8-17(33-14(3)29)24(6)18(34-15(4)30)9-10-25(11-28)20(27)22-26(37-25,13(2)23(32)36-22)21(19(12)24)35-16(5)31/h9-10,13,17-22,28H,1,7-8,11H2,2-6H3/b10-9-/t13-,17-,18-,19+,20+,21-,22-,24+,25+,26+/m0/s1 |
| Smiles | C[C@H]1C(=O)O[C@@H]2[C@]13[C@H]([C@H]4C(=C)CC[C@@H]([C@@]4([C@H](/C=C\[C@@]([C@@H]2Cl)(O3)CO)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Macleanii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anisomeles Indica (Plant) Rel Props:Source_db:cmaup_ingredients