[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-methylbutanoate
PubChem CID: 163055798
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.7 |
| Molecular Formula | C35H58O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMAMAVWZYNQUFI-BBMYGQQQSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -7.576 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.832 |
| Compound Name | [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.444 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 510.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.054551400000003 |
| Inchi | InChI=1S/C35H58O2/c1-22(2)21-29(36)37-28-15-17-33(8)26(31(28,5)6)14-18-35(10)27(33)12-11-25-30-24(23(3)4)13-16-32(30,7)19-20-34(25,35)9/h22,24-28,30H,3,11-21H2,1-2,4-10H3/t24-,25+,26-,27+,28-,30+,32+,33-,34+,35+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)C(=C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Niphogeton Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Papaver Commutatum (Plant) Rel Props:Source_db:cmaup_ingredients