[(3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 5321741
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C26H36O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NRJCBPQELYLDFN-VUTPMQQFSA-N |
| Fcsp3 | 0.6923076923076923 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [(3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 476.241 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 476.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6587092000000014 |
| Inchi | InChI=1S/C26H36O8/c1-12-18-9-17-10-19(30)13(2)22(25(17,6)7)23(33-15(4)28)24(34-16(5)29)26(18,8)21(11-20(12)31)32-14(3)27/h17-18,20-21,23-24,31H,1,9-11H2,2-8H3/t17?,18-,20+,21+,23-,24+,26+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3CC(C2(C)C)CC1=O)O)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients