[(1S,2S,5S,8R,9R,10R)-2,9-diacetyloxy-1,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 10097180
Connections displayed (default: 10).
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| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2S,5S,8R,9R,10R)-2,9-diacetyloxy-1,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C26H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMVNDOFAGCGZSA-SZMFXVPESA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.857 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.671 |
| Compound Name | [(1S,2S,5S,8R,9R,10R)-2,9-diacetyloxy-1,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.976703000000002 |
| Inchi | InChI=1S/C26H36O9/c1-12-17(30)9-10-25(8)20(12)22(34-15(4)28)26(32)11-18(31)13(2)19(24(26,6)7)21(33-14(3)27)23(25)35-16(5)29/h17,20-23,30,32H,1,9-11H2,2-8H3/t17-,20?,21+,22-,23-,25+,26+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)C3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C)O)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients