(2S,6R,9R,11R,15S,20S,23R)-6,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
PubChem CID: 5321602
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,6R,9R,11R,15S,20S,23R)-6,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C27H43NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQSVIMODVULFBY-MVXPURHASA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -4.757 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.0 |
| Compound Name | (2S,6R,9R,11R,15S,20S,23R)-6,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 429.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 429.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 429.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.048999000000001 |
| Inchi | InChI=1S/C27H43NO3/c1-15-17-4-5-18-19(21(17)13-28-14-26(2,31)8-7-24(15)28)11-22-20(18)12-25(30)23-10-16(29)6-9-27(22,23)3/h15-24,29,31H,4-14H2,1-3H3/t15?,16-,17-,18?,19?,20-,21+,22?,23?,24+,26+,27+/m0/s1 |
| Smiles | CC1[C@@H]2CCC3[C@@H]4CC(=O)C5C[C@H](CC[C@@]5(C4CC3[C@@H]2CN6[C@@H]1CC[C@@](C6)(C)O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Taipaiensis (Plant) Rel Props:Source_db:cmaup_ingredients