(2S,3R,4R,5S,6R)-2-[[(2S,6S,10S,15S,20S,23R)-10,17-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 23304557
Connections displayed (default: 10).
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,4R,5S,6R)-2-[[(2S,6S,10S,15S,20S,23R)-10,17-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C33H55NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRUKKZDXKJUOSO-ZOOLXUNPSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.177 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.091 |
| Compound Name | (2S,3R,4R,5S,6R)-2-[[(2S,6S,10S,15S,20S,23R)-10,17-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 593.393 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 593.393 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 593.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.923772400000001 |
| Inchi | InChI=1S/C33H55NO8/c1-16-4-7-27-33(3,40)22-6-5-18-19(21(22)14-34(27)13-16)11-23-20(18)12-25(36)24-10-17(8-9-32(23,24)2)41-31-30(39)29(38)28(37)26(15-35)42-31/h16-31,35-40H,4-15H2,1-3H3/t16-,17-,18?,19?,20-,21-,22?,23?,24?,25?,26+,27?,28+,29+,30+,31-,32+,33-/m0/s1 |
| Smiles | C[C@H]1CCC2[C@@](C3CCC4[C@@H]5CC(C6C[C@H](CC[C@@]6(C5CC4[C@@H]3CN2C1)C)O[C@@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O)O)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients