(1R,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one
PubChem CID: 145952560
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| Compound Synonyms | CHEMBL4174781 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C30H44O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZZAVZSMRIUOIL-SJZOGXMXSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.662 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.838 |
| Compound Name | (1R,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 436.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.474616000000002 |
| Inchi | InChI=1S/C30H44O2/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(32)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h11,13,16,20,22-24H,8-10,12,14-15,17-18H2,1-7H3/t20-,22-,23+,24+,27-,28+,29+,30-/m1/s1 |
| Smiles | C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]34[C@H]2CC[C@@H]5[C@@]3(C4)C=CC(=O)C5(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kleinhovia Hospita (Plant) Rel Props:Source_db:cmaup_ingredients