Vaticinone
PubChem CID: 637226
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| Compound Synonyms | Vaticinone, (23E)-27-nor-Cycloart-23-en-3,25-dione, (1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(E,2R)-6-oxohept-4-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one, 2-naphthalenecarboxylic acid, 5-(beta-D-glucopyranosyloxy)-4-methoxy-, 4,4,13,14-Tetramethyl-17-(1-methyl-5-oxo-hex-3-enyl)-tetradecahydro-cyclopropa[9,10]cyclopenta[a]phenanthren-3-one, rel-(1R,3aS,3bS,5aR,9aR,10aS,12aR)-3a,6,6,12a-tetramethyl-1-[(1R,3E)-1-methyl-5-oxohex-3-en-1-yl]tetradecahydro-7H-cyclopenta[a]cyclopropa[e]phenanthren-7-one (non-preferred name), (1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-((E,2R)-6-oxohept-4-en-2-yl)pentacyclo(9.7.0.01,3.03,8.012,16)octadecan-6-one, 4,4,13,14-Tetramethyl-17-(1-methyl-5-oxo-hex-3-enyl)-tetradecahydro-cyclopropa(9,10)cyclopenta(a)phenanthren-3-one, rel-(1R,3aS,3bS,5aR,9aR,10aS,12aR)-3a,6,6,12a-tetramethyl-1-((1R,3E)-1-methyl-5-oxohex-3-en-1-yl)tetradecahydro-7H-cyclopenta(a)cyclopropa(e)phenanthren-7-one (non-preferred name), CHEMBL498062, 503064-28-6 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(E,2R)-6-oxohept-4-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.4 |
| Molecular Formula | C29H44O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRSDDLZWQZWBBZ-FFGFJAQXSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -5.405 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.538 |
| Compound Name | Vaticinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 424.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.8709478000000015 |
| Inchi | InChI=1S/C29H44O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h7,9,19,21-23H,8,10-18H2,1-6H3/b9-7+/t19-,21-,22+,23+,26-,27+,28-,29+/m1/s1 |
| Smiles | C[C@H](C/C=C/C(=O)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vatica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients