6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
PubChem CID: 11968316
Connections displayed (default: 10).
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C33H53NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSSXNTZKMOAXRA-IBVHALSSSA-N |
| Fcsp3 | 0.9696969696969696 |
| Logs | -4.57 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.516 |
| Compound Name | 6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 575.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 575.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 575.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5239794 |
| Inchi | InChI=1S/C33H53NO7/c1-16-4-7-26-17(2)19-5-6-20-21(23(19)14-34(26)13-16)11-24-22(20)12-27(36)25-10-18(8-9-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-26,28-32,35,37-39H,4-15H2,1-3H3/t16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,28-,29-,30+,31-,32-,33?/m1/s1 |
| Smiles | CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients