(5R,8R)-3-methyl-8-[(1S,3S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-1,6-dioxaspiro[4.4]non-3-en-2-one
PubChem CID: 145955572
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| Compound Synonyms | CHEMBL4169892 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5R,8R)-3-methyl-8-[(1S,3S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-1,6-dioxaspiro[4.4]non-3-en-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C30H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QITDXYKBXVUNJM-YCVAMAINSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.476 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.227 |
| Compound Name | (5R,8R)-3-methyl-8-[(1S,3S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-1,6-dioxaspiro[4.4]non-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 464.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.008105200000002 |
| Inchi | InChI=1S/C30H40O4/c1-18-14-30(34-24(18)32)15-19(16-33-30)20-8-10-27(5)22-7-6-21-25(2,3)23(31)9-11-28(21)17-29(22,28)13-12-26(20,27)4/h9,11,14,19-22H,6-8,10,12-13,15-17H2,1-5H3/t19-,20+,21-,22-,26+,27-,28+,29-,30-/m0/s1 |
| Smiles | CC1=C[C@@]2(C[C@@H](CO2)[C@H]3CC[C@@]4([C@@]3(CC[C@]56[C@H]4CC[C@@H]7[C@]5(C6)C=CC(=O)C7(C)C)C)C)OC1=O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kleinhovia Hospita (Plant) Rel Props:Source_db:cmaup_ingredients