(5Z)-5-(2-oxopropylidene)-3-[(1S,3S,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]pyrrol-2-one
PubChem CID: 145963131
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| Compound Synonyms | CHEMBL4165278 |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5Z)-5-(2-oxopropylidene)-3-[(1S,3S,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]pyrrol-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C29H37NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVKUZKNXKJWHTG-ZDRJYFKUSA-N |
| Fcsp3 | 0.6896551724137931 |
| Logs | -4.033 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.697 |
| Compound Name | (5Z)-5-(2-oxopropylidene)-3-[(1S,3S,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]pyrrol-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 447.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 447.277 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 447.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.175037800000002 |
| Inchi | InChI=1S/C29H37NO3/c1-17(31)14-18-15-19(24(33)30-18)20-8-10-27(5)22-7-6-21-25(2,3)23(32)9-11-28(21)16-29(22,28)13-12-26(20,27)4/h9,11,14-15,20-22H,6-8,10,12-13,16H2,1-5H3,(H,30,33)/b18-14-/t20-,21+,22+,26-,27+,28-,29+/m1/s1 |
| Smiles | CC(=O)/C=C\1/C=C(C(=O)N1)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)C=CC(=O)C6(C)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kleinhovia Hospita (Plant) Rel Props:Source_db:cmaup_ingredients