[(2'S,3S,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-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-hydroxypentanoate
PubChem CID: 162949916
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2'S,3S,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-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-hydroxypentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C32H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTWDFCFLADSFES-ARNMTXKSSA-N |
| Fcsp3 | 0.875 |
| Logs | -5.855 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.793 |
| Compound Name | [(2'S,3S,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-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-hydroxypentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 512.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.231232200000003 |
| Inchi | InChI=1S/C32H48O5/c1-7-20(33)15-26(34)37-25-16-24-29(4)12-8-13-32(17-18(32)2)23(29)11-14-30(24,5)22-10-9-21-19(3)36-28(35)27(21)31(22,25)6/h18-20,22-25,33H,7-17H2,1-6H3/t18-,19-,20-,22-,23+,24+,25-,29-,30-,31+,32-/m0/s1 |
| Smiles | CC[C@@H](CC(=O)O[C@H]1C[C@@H]2[C@]3(CCC[C@]4([C@@H]3CC[C@]2([C@H]5[C@]1(C6=C(CC5)[C@@H](OC6=O)C)C)C)C[C@@H]4C)C)O |
| 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