(1R,2S,10R,11S,12S,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-7-ene-12,17,20-triol
PubChem CID: 101189430
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| Topological Polar Surface Area | 63.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,10R,11S,12S,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-7-ene-12,17,20-triol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C27H43NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSHYJFKVJJHKEM-BRYVYBRZSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -3.869 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.232 |
| Compound Name | (1R,2S,10R,11S,12S,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-7-ene-12,17,20-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 429.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 429.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 429.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.967099000000001 |
| Inchi | InChI=1S/C27H43NO3/c1-14-4-5-23-15(2)26-20(13-28(23)12-14)17-9-21-19(18(17)10-25(26)31)11-24(30)22-8-16(29)6-7-27(21,22)3/h4-5,14-26,29-31H,6-13H2,1-3H3/t14?,15-,16-,17+,18+,19-,20-,21-,22+,23?,24+,25-,26+,27+/m0/s1 |
| Smiles | C[C@@H]1[C@H]2[C@H](C[C@@H]3[C@H]([C@@H]2CN4C1C=CC(C4)C)C[C@H]5[C@H]3C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Imperialis (Plant) Rel Props:Source_db:cmaup_ingredients