(1R,2R,6S,8S,9R,11R,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,8,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
PubChem CID: 163073438
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2R,6S,8S,9R,11R,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,8,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C27H43NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZDIWQCQCMRTKK-BRRIBPGJSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -4.749 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.38 |
| Compound Name | (1R,2R,6S,8S,9R,11R,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,8,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 413.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 413.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.718405200000001 |
| Inchi | InChI=1S/C27H43NO2/c1-15-8-16(2)25-9-17-4-5-19-20(22(17)14-28(25)13-15)11-23-21(19)12-26(30)24-10-18(29)6-7-27(23,24)3/h15-25,29H,4-14H2,1-3H3/t15-,16-,17+,18-,19+,20+,21-,22+,23-,24+,25+,27+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]([C@H]2C[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 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Stenophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Diospyros Lotus (Plant) Rel Props:Source_db:cmaup_ingredients