[(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,3S)-3-hydroxy-2-methylbutanoate
PubChem CID: 101236897
Connections displayed (default: 10).
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| Topological Polar Surface Area | 199.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| 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,3S)-3-hydroxy-2-methylbutanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C35H54O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNAQWBYUOURTPG-HBNKRJFESA-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,3S)-3-hydroxy-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 682.356 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 682.356 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 682.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.115984800000003 |
| Inchi | InChI=1S/C35H54O13/c1-15-12-22(46-32(43)16(2)18(4)37)27-31(45-20(6)39)26-17(3)21(44-19(5)38)10-11-35(26,9)13-23(25(15)34(27,7)8)47-33-30(42)29(41)28(40)24(14-36)48-33/h16,18,21-24,26-31,33,36-37,40-42H,3,10-14H2,1-2,4-9H3/t16-,18-,21-,22-,23-,24+,26-,27-,28+,29-,30+,31-,33+,35-/m0/s1 |
| Smiles | CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)[C@@H](C)[C@H](C)O)OC(=O)C)OC(=O)C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients