(1R,2S,6S,9S,10S,11S,14S,15S,17S,18S,20S,23R,24S)-6,9,10,23-tetramethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
PubChem CID: 162836582
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,2S,6S,9S,10S,11S,14S,15S,17S,18S,20S,23R,24S)-6,9,10,23-tetramethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C28H47NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZGPMTJYEKEBGD-QRSMZBNUSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.632 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.481 |
| Compound Name | (1R,2S,6S,9S,10S,11S,14S,15S,17S,18S,20S,23R,24S)-6,9,10,23-tetramethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 445.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 445.356 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 445.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.331115200000001 |
| Inchi | InChI=1S/C28H47NO3/c1-16-7-10-27(3)28(4,32)22-6-5-18-19(21(22)15-29(27)14-16)12-23-20(18)13-25(31)24-11-17(30)8-9-26(23,24)2/h16-25,30-32H,5-15H2,1-4H3/t16-,17-,18+,19+,20-,21-,22-,23-,24+,25-,26+,27-,28-/m0/s1 |
| Smiles | C[C@H]1CC[C@]2([C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients