[(1S,2S,4S,7S,9S,13S)-4,9-diacetyloxy-7,11,14,14-tetramethyl-3-methylidene-13-tricyclo[8.3.1.02,7]tetradec-10-enyl] (2S,3R)-3-hydroxy-2-methylbutanoate
PubChem CID: 162863217
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,4S,7S,9S,13S)-4,9-diacetyloxy-7,11,14,14-tetramethyl-3-methylidene-13-tricyclo[8.3.1.02,7]tetradec-10-enyl] (2S,3R)-3-hydroxy-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C28H42O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RNTWRVOBNOJCBC-YNECXPPISA-N |
| Fcsp3 | 0.75 |
| Logs | -3.788 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.098 |
| Compound Name | [(1S,2S,4S,7S,9S,13S)-4,9-diacetyloxy-7,11,14,14-tetramethyl-3-methylidene-13-tricyclo[8.3.1.02,7]tetradec-10-enyl] (2S,3R)-3-hydroxy-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 490.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.514849400000001 |
| Inchi | InChI=1S/C28H42O7/c1-14-12-21(35-26(32)15(2)17(4)29)25-24-16(3)20(33-18(5)30)10-11-28(24,9)13-22(34-19(6)31)23(14)27(25,7)8/h15,17,20-22,24-25,29H,3,10-13H2,1-2,4-9H3/t15-,17+,20-,21-,22-,24-,25-,28-/m0/s1 |
| Smiles | CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H](C2(C)C)[C@H](C1)OC(=O)[C@@H](C)[C@@H](C)O)OC(=O)C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients