[(3R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-8-[(1S)-1-acetyloxyethyl]-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] (3S)-3-hydroxybutanoate
PubChem CID: 162977430
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-8-[(1S)-1-acetyloxyethyl]-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] (3S)-3-hydroxybutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C33H50O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCSDAFQOJRPGKA-MHMSXXDUSA-N |
| Fcsp3 | 0.8484848484848485 |
| Logs | -4.938 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.989 |
| Compound Name | [(3R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-8-[(1S)-1-acetyloxyethyl]-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] (3S)-3-hydroxybutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.356 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 558.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.779787200000002 |
| Inchi | InChI=1S/C33H50O7/c1-18(34)16-27(36)40-26-17-25-31(6)14-9-13-30(5,20(3)39-21(4)35)23(31)12-15-32(25,7)24-11-10-22-19(2)38-29(37)28(22)33(24,26)8/h18-20,23-26,34H,9-17H2,1-8H3/t18-,19+,20-,23-,24-,25+,26-,30+,31-,32-,33+/m0/s1 |
| Smiles | C[C@@H]1C2=C(C(=O)O1)[C@@]3([C@@H](CC2)[C@@]4(CC[C@@H]5[C@@]([C@H]4C[C@@H]3OC(=O)C[C@H](C)O)(CCC[C@]5(C)[C@H](C)OC(=O)C)C)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