[(2S,4aR,4bR,6aR,11aR,11bR,13aR)-1,1,4a,6a,9,11b-hexamethyl-7,10-dioxo-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-2-yl] acetate
PubChem CID: 71566760
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2S,4aR,4bR,6aR,11aR,11bR,13aR)-1,1,4a,6a,9,11b-hexamethyl-7,10-dioxo-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C29H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYQBLOIIMKDVKD-LSRMAGEESA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -4.94 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.303 |
| Compound Name | [(2S,4aR,4bR,6aR,11aR,11bR,13aR)-1,1,4a,6a,9,11b-hexamethyl-7,10-dioxo-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 452.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.596737000000003 |
| Inchi | InChI=1S/C29H40O4/c1-16-14-19(31)24-18(25(16)32)15-22-28(6)11-8-20-26(3,4)23(33-17(2)30)10-13-27(20,5)21(28)9-12-29(22,24)7/h14,20-23H,8-13,15H2,1-7H3/t20-,21-,22+,23-,27-,28+,29+/m0/s1 |
| Smiles | CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@]2(CC[C@@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catunaregam Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients