[(2S,6S,10S,12R,15S,18S,19S,22S,23R)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] acetate
PubChem CID: 5315452
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,6S,10S,12R,15S,18S,19S,22S,23R)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C29H45NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGDRXLIXNAWBBF-IQRPALJASA-N |
| Fcsp3 | 0.9655172413793104 |
| Logs | -1.457 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.819 |
| Compound Name | [(2S,6S,10S,12R,15S,18S,19S,22S,23R)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 535.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 535.315 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 535.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3442036000000015 |
| Inchi | InChI=1S/C29H45NO8/c1-14-5-8-20-26(4,34)22-16(13-30(20)12-14)17-11-27-19(28(17,35)24(33)23(22)32)7-6-18-25(27,3)10-9-21(37-15(2)31)29(18,36)38-27/h14,16-24,32-36H,5-13H2,1-4H3/t14-,16-,17?,18-,19+,20?,21-,22?,23+,24?,25-,26+,27?,28?,29+/m0/s1 |
| Smiles | C[C@H]1CCC2[C@@](C3[C@@H](CN2C1)C4CC56[C@H](C4(C([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@@]7(O6)O)OC(=O)C)C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients