[(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10-hydroxy-6,9,10,20,23-pentamethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate
PubChem CID: 162828919
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 951.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10-hydroxy-6,9,10,20,23-pentamethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C31H49NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGDXKHPYMYERKR-KYRVDNOISA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -4.461 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.681 |
| Compound Name | [(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10-hydroxy-6,9,10,20,23-pentamethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 499.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 499.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 499.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.836612800000003 |
| Inchi | InChI=1S/C31H49NO4/c1-18-9-10-30(5)31(6,35)24-8-7-20-21(23(24)17-32(30)16-18)13-25-22(20)14-27(34)26-15-28(3,36-19(2)33)11-12-29(25,26)4/h18,20-26,35H,7-17H2,1-6H3/t18-,20+,21+,22-,23-,24+,25-,26+,28-,29+,30-,31-/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]4CC(=O)[C@@H]6[C@@]5(CC[C@](C6)(C)OC(=O)C)C)(C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients