[(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate
PubChem CID: 11273860
Connections displayed (default: 10).
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| Topological Polar Surface Area | 178.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C35H54O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNJJVVLRBZBRTM-VHSBVVHFSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 11.0 |
| Compound Name | [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.362 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 666.362 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 666.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7349910000000035 |
| Inchi | InChI=1S/C35H54O12/c1-10-16(2)32(42)45-22-13-17(3)25-23(46-33-30(41)29(40)28(39)24(15-36)47-33)14-35(9)12-11-21(43-19(5)37)18(4)26(35)31(44-20(6)38)27(22)34(25,7)8/h16,21-24,26-31,33,36,39-41H,4,10-15H2,1-3,5-9H3/t16-,21-,22-,23-,24+,26-,27-,28+,29-,30+,31-,33+,35-/m0/s1 |
| Smiles | CC[C@H](C)C(=O)O[C@H]1CC(=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)OC(=O)C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients