[(2'S,3S,4R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-4-hydroxy-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] (3S)-3-hydroxybutanoate
PubChem CID: 162899887
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2'S,3S,4R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-4-hydroxy-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] (3S)-3-hydroxybutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C31H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMPQFFRAVQYLDF-SYGGUPNDSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -4.626 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.814 |
| Compound Name | [(2'S,3S,4R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-4-hydroxy-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] (3S)-3-hydroxybutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 514.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.162858600000001 |
| Inchi | InChI=1S/C31H46O6/c1-16-15-31(16)10-7-9-28(4)20(31)8-11-29(5)21(28)14-23(37-24(34)12-17(2)32)30(6)22(29)13-19(33)25-18(3)36-27(35)26(25)30/h16-23,32-33H,7-15H2,1-6H3/t16-,17-,18-,19+,20+,21+,22-,23-,28-,29+,30+,31-/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]4C[C@H](C6=C5C(=O)O[C@H]6C)O)C)OC(=O)C[C@H](C)O)C)C |
| Nring | 6.0 |
| 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