[(3S,4bS,6R,7S)-6-acetyloxy-9-hydroxy-1,1,2',4b-tetramethyl-5,8,10-trioxospiro[2,3,4,6-tetrahydrophenanthrene-7,1'-cyclopropane]-3-yl] acetate
PubChem CID: 101188396
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3S,4bS,6R,7S)-6-acetyloxy-9-hydroxy-1,1,2',4b-tetramethyl-5,8,10-trioxospiro[2,3,4,6-tetrahydrophenanthrene-7,1'-cyclopropane]-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C24H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XVQBITVGCMDUAS-SBQHANAMSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.111 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.458 |
| Compound Name | [(3S,4bS,6R,7S)-6-acetyloxy-9-hydroxy-1,1,2',4b-tetramethyl-5,8,10-trioxospiro[2,3,4,6-tetrahydrophenanthrene-7,1'-cyclopropane]-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7996760000000007 |
| Inchi | InChI=1S/C24H28O8/c1-10-8-24(10)19(29)16-18(28)17(27)15-14(7-13(31-11(2)25)9-22(15,4)5)23(16,6)20(30)21(24)32-12(3)26/h10,13,21,28H,7-9H2,1-6H3/t10?,13-,21+,23+,24-/m1/s1 |
| Smiles | CC1C[C@@]12[C@H](C(=O)[C@]3(C4=C(C(=O)C(=C3C2=O)O)C(C[C@@H](C4)OC(=O)C)(C)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients