[(1R,3R,5S,8R,9R,10R,13S)-9-acetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 21597445
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,3R,5S,8R,9R,10R,13S)-9-acetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C30H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKSZFLWEXBWKBF-FPIDCQMXSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 7.0 |
| Compound Name | [(1R,3R,5S,8R,9R,10R,13S)-9-acetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.304 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 582.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 582.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2678594000000003 |
| Inchi | InChI=1S/C30H46O11/c1-13-18-10-17-11-19(34)14(2)22(29(17,5)6)26(38-15(3)32)27(39-16(4)33)30(18,7)9-8-20(13)40-28-25(37)24(36)23(35)21(12-31)41-28/h17-21,23-28,31,34-37H,1,8-12H2,2-7H3/t17-,18-,19+,20+,21-,23-,24+,25-,26-,27+,28-,30-/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients