(1R,2S,6S,9S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
PubChem CID: 102119836
Connections displayed (default: 10).
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| Topological Polar Surface Area | 75.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,6S,9S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C27H43NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTQDXHMAHWNJLQ-SDWOMLPSSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -1.821 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.338 |
| Compound Name | (1R,2S,6S,9S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 445.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 445.319 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 445.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6819928000000015 |
| Inchi | InChI=1S/C27H43NO4/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25,32)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27?,28?/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2C([C@@H]3CC[C@@H]4[C@H]([C@@H]3C[N+]2(C1)[O-])C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients