Pingbeimine C
PubChem CID: 195576
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| Compound Synonyms | Pingbeimine C, 128585-96-6, Pingbeiminec, Pingpeimine C, (1S,2S,6S,9S,10S,11R,12S,15S,16S,18S,20S,23R,24S)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one, Cevan-6-one, 3,7,14,16,20-pentahydroxy-, (3beta,5alpha,7alpha,16beta)-, 3,7,14,16,20-Pentahydroxycevan-6-one, DTXSID00926170, Benzo[7,8]fluoreno[2,1-b]quinolizine, cevan-6-one deriv., (-)-Pingbeimine C, Pingbeimine C, FP152528 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2S,6S,9S,10S,11R,12S,15S,16S,18S,20S,23R,24S)-10,12,14,16,20-pentahydroxy-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 | 0.9 |
| Molecular Formula | C27H43NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNDFCKYSZIORHG-UPVWELEFSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -2.539 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.018 |
| Compound Name | Pingbeimine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 477.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 477.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 477.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3683804000000017 |
| Inchi | InChI=1S/C27H43NO6/c1-13-4-5-20-26(3,33)21-15(12-28(20)11-13)16-9-17-22(27(16,34)10-19(21)30)24(32)23(31)18-8-14(29)6-7-25(17,18)2/h13-22,24,29-30,32-34H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26+,27?/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@]([C@H]3[C@H](CC4([C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4[C@@H](C(=O)[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