(1S,2S,4S,5S,10R,11S,13S,15S,16R,17R,20S)-4-chloro-15-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one
PubChem CID: 162909045
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,4S,5S,10R,11S,13S,15S,16R,17R,20S)-4-chloro-15-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C28H37ClO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKTSJGOKYYETBF-UDCYVZALSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.611 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.892 |
| Compound Name | (1S,2S,4S,5S,10R,11S,13S,15S,16R,17R,20S)-4-chloro-15-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.223 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.223 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 521.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4283100000000015 |
| Inchi | InChI=1S/C28H37ClO7/c1-13-14(2)23(31)35-21(13)22-15(3)26(32)10-8-17-16-11-19(29)27(33)9-6-7-20(30)24(27,4)18(16)12-28(34,36-22)25(17,26)5/h6-7,15-19,21-22,32-34H,8-12H2,1-5H3/t15-,16+,17+,18+,19+,21+,22+,24+,25+,26-,27-,28+/m1/s1 |
| Smiles | C[C@@H]1[C@H](O[C@]2(C[C@H]3[C@@H](C[C@@H]([C@]4([C@@]3(C(=O)C=CC4)C)O)Cl)[C@H]5[C@]2([C@]1(CC5)O)C)O)[C@@H]6C(=C(C(=O)O6)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Ledebouriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients