(1R,2S,6S,9S,10R,11R,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,9,10,23-tetramethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
PubChem CID: 15604627
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,6S,9S,10R,11R,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,9,10,23-tetramethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C28H45NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKPDVTWVOLGMLP-STTDZKEYSA-N |
| Fcsp3 | 0.9642857142857144 |
| Logs | -5.306 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.353 |
| Compound Name | (1R,2S,6S,9S,10R,11R,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,9,10,23-tetramethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 427.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 427.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 427.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.931322200000001 |
| Inchi | InChI=1S/C28H45NO2/c1-16-7-10-28(4)17(2)19-5-6-20-21(23(19)15-29(28)14-16)12-24-22(20)13-26(31)25-11-18(30)8-9-27(24,25)3/h16-25,30H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22-,23+,24-,25+,27+,28-/m0/s1 |
| Smiles | C[C@H]1CC[C@]2([C@@H]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C |
| 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