(5Z)-4-methoxy-3-methyl-5-[(1R,6S,8R,9R,10R,11S)-11-methyl-6-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-13,14-dioxa-5-azatetracyclo[6.5.1.01,10.05,9]tetradecan-12-ylidene]furan-2-one
PubChem CID: 70698145
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| Compound Synonyms | CHEBI:69388, Q27137727 |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5Z)-4-methoxy-3-methyl-5-[(1R,6S,8R,9R,10R,11S)-11-methyl-6-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-13,14-dioxa-5-azatetracyclo[6.5.1.01,10.05,9]tetradecan-12-ylidene]furan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C23H29NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VWLSPPQJJDUUFR-VIALMDKBSA-N |
| Fcsp3 | 0.7391304347826086 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (5Z)-4-methoxy-3-methyl-5-[(1R,6S,8R,9R,10R,11S)-11-methyl-6-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-13,14-dioxa-5-azatetracyclo[6.5.1.01,10.05,9]tetradecan-12-ylidene]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 431.194 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 431.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 431.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.781807000000002 |
| Inchi | InChI=1S/C23H29NO7/c1-10-8-14(28-21(10)25)13-9-15-17-16-11(2)19(20-18(27-4)12(3)22(26)29-20)31-23(16,30-15)6-5-7-24(13)17/h10-11,13-17H,5-9H2,1-4H3/b20-19-/t10-,11-,13-,14-,15+,16+,17-,23+/m0/s1 |
| Smiles | C[C@H]1C[C@H](OC1=O)[C@@H]2C[C@@H]3[C@@H]4N2CCC[C@@]5([C@@H]4[C@@H](/C(=C/6\C(=C(C(=O)O6)C)OC)/O5)C)O3 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Kerrii (Plant) Rel Props:Source_db:cmaup_ingredients