Crotonkinensin B
PubChem CID: 44605339
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| Compound Synonyms | CROTONKINENSIN B, (1S,2S,5S,8R,9S,14R,17R)-17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo(7.6.1.12,5.02,8.010,14)heptadec-10-en-3-one, (1S,2S,5S,8R,9S,14R,17R)-17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo[7.6.1.12,5.02,8.010,14]heptadec-10-en-3-one, CHEMBL1080029, 7alpha,10alpha-epoxy-14beta-hydroxygrayanane-1(2),16(17)-dien-15-one, 1193641-54-1 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,5S,8R,9S,14R,17R)-17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo[7.6.1.12,5.02,8.010,14]heptadec-10-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYJRXJPSWBHVJE-ZACLSARSSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.56 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.953 |
| Compound Name | Crotonkinensin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.992735 |
| Inchi | InChI=1S/C20H26O3/c1-10-11-5-6-14-19(4)12-7-8-18(2,3)13(12)9-15(23-19)20(14,16(10)21)17(11)22/h7,11,13-15,17,22H,1,5-6,8-9H2,2-4H3/t11-,13-,14-,15-,17+,19+,20-/m0/s1 |
| Smiles | C[C@@]12[C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](O1)C[C@H]5C2=CCC5(C)C)C(=O)C4=C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients