(3aS,5aR,5bR,7aR,11aR,11bS,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-ylidene-3a,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-2,9-dione
PubChem CID: 162849108
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 906.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3aS,5aR,5bR,7aR,11aR,11bS,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-ylidene-3a,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-2,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 7.9 |
| Molecular Formula | C30H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDFDMBHCIVUCNC-FIDMPDDJSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.853 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.091 |
| Compound Name | (3aS,5aR,5bR,7aR,11aR,11bS,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-ylidene-3a,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-2,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 438.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.568415200000001 |
| Inchi | InChI=1S/C30H46O2/c1-18(2)25-19-11-15-29(7)23(28(19,6)17-20(25)31)10-9-22-27(5)14-13-24(32)26(3,4)21(27)12-16-30(22,29)8/h19,21-23H,9-17H2,1-8H3/t19-,21+,22+,23+,27+,28+,29-,30-/m1/s1 |
| Smiles | CC(=C1[C@H]2CC[C@@]3([C@H]([C@]2(CC1=O)C)CC[C@@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liquidambar Formosana (Plant) Rel Props:Source_db:cmaup_ingredients