[(1S,2'S,4aR,4bR,6S,6aR,10aS,10bR,12aR)-8-acetyl-2',4a,6a,10b-tetramethyl-9-oxospiro[3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysene-1,1'-cyclopropane]-6-yl] (3S)-3-hydroxybutanoate
PubChem CID: 162975586
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| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2'S,4aR,4bR,6S,6aR,10aS,10bR,12aR)-8-acetyl-2',4a,6a,10b-tetramethyl-9-oxospiro[3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysene-1,1'-cyclopropane]-6-yl] (3S)-3-hydroxybutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C30H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBSJGEHBYDKKED-OUUOYOFSSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.854 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.724 |
| Compound Name | [(1S,2'S,4aR,4bR,6S,6aR,10aS,10bR,12aR)-8-acetyl-2',4a,6a,10b-tetramethyl-9-oxospiro[3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysene-1,1'-cyclopropane]-6-yl] (3S)-3-hydroxybutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.357997400000002 |
| Inchi | InChI=1S/C30H44O5/c1-17-15-30(17)10-7-9-27(4)22(30)8-11-28(5)23-13-21(33)20(19(3)32)16-29(23,6)25(14-24(27)28)35-26(34)12-18(2)31/h16-18,22-25,31H,7-15H2,1-6H3/t17-,18-,22+,23-,24+,25-,27-,28-,29+,30-/m0/s1 |
| Smiles | C[C@H]1C[C@@]12CCC[C@]3([C@H]2CC[C@@]4([C@@H]3C[C@@H]([C@]5([C@H]4CC(=O)C(=C5)C(=O)C)C)OC(=O)C[C@H](C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Source_db:cmaup_ingredients