(1R,2S,4S,9S,12R,16R,17S,22R)-14-ethenyl-8,8,18-trimethyl-22-propan-2-yl-20,24-dioxaheptacyclo[10.8.3.11,4.02,12.02,16.04,9.017,22]tetracosa-14,18-diene-21,23-dione
PubChem CID: 155524278
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| Compound Synonyms | CHEMBL4455030 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,4S,9S,12R,16R,17S,22R)-14-ethenyl-8,8,18-trimethyl-22-propan-2-yl-20,24-dioxaheptacyclo[10.8.3.11,4.02,12.02,16.04,9.017,22]tetracosa-14,18-diene-21,23-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Is Pains | False |
| Molecular Formula | C30H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DURKLBBUJUDIJI-UTUOTABISA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (1R,2S,4S,9S,12R,16R,17S,22R)-14-ethenyl-8,8,18-trimethyl-22-propan-2-yl-20,24-dioxaheptacyclo[10.8.3.11,4.02,12.02,16.04,9.017,22]tetracosa-14,18-diene-21,23-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.277 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 462.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 462.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.726306000000003 |
| Inchi | InChI=1S/C30H38O4/c1-7-19-13-20-22-18(4)15-33-30-24(32)29(22,17(2)3)23(31)26(14-19)12-9-21-25(5,6)10-8-11-27(21,34-30)16-28(20,26)30/h7,13,15,17,20-22H,1,8-12,14,16H2,2-6H3/t20-,21+,22-,26+,27+,28+,29-,30+/m1/s1 |
| Smiles | CC1=CO[C@]23C(=O)[C@@]4([C@H]1[C@@H]5[C@]26C[C@@]7(O3)CCCC([C@@H]7CC[C@@]6(C4=O)CC(=C5)C=C)(C)C)C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Hydrangea (Plant) Rel Props:Source_db:cmaup_ingredients