methyl 3-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoate
PubChem CID: 162876859
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl 3-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 9.6 |
| Molecular Formula | C31H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVFDDIVDEWRXDC-OUYBMOFHSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -0.334 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.574 |
| Compound Name | methyl 3-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.396181000000002 |
| Inchi | InChI=1S/C31H52O2/c1-21(2)22-12-15-31(8)25(29(22,6)14-13-26(32)33-9)11-10-23-24-20-27(3,4)16-17-28(24,5)18-19-30(23,31)7/h10,21-22,24-25H,11-20H2,1-9H3/t22-,24+,25+,28+,29-,30+,31+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)OC)CC=C3[C@]2(CC[C@@]4([C@@H]3CC(CC4)(C)C)C)C)C |
| Nring | 1.0 |
| 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