(1S,2S,6S,9S,11R,12S,14R,15R,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,12,14,17,20-pentol
PubChem CID: 5320601
Connections displayed (default: 10).
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2S,6S,9S,11R,12S,14R,15R,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,12,14,17,20-pentol |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C27H45NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDFMBIWPULRZOJ-TYQDDMJRSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.783 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.307 |
| Compound Name | (1S,2S,6S,9S,11R,12S,14R,15R,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,12,14,17,20-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 463.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 463.33 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 463.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8045858000000012 |
| Inchi | InChI=1S/C27H45NO5/c1-14-4-5-23-26(3,32)24-16(13-28(23)12-14)17-9-18-19(27(17,33)11-22(24)31)10-21(30)20-8-15(29)6-7-25(18,20)2/h14-24,29-33H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19+,20+,21-,22-,23-,24+,25+,26?,27-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2C([C@H]3[C@H](C[C@@]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)O)O)(C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients