(2R,6R,10R,15R,17R,23R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-14,17,20-triol
PubChem CID: 5318840
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,6R,10R,15R,17R,23R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-14,17,20-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C27H45NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQGYOUYEGZOZBN-QMIPFBQTSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.219 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.294 |
| Compound Name | (2R,6R,10R,15R,17R,23R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-14,17,20-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 431.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 431.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 431.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.992198200000002 |
| Inchi | InChI=1S/C27H45NO3/c1-15-4-5-24-16(2)18-7-9-27(31)20(19(18)14-28(24)13-15)11-21-22(27)12-25(30)23-10-17(29)6-8-26(21,23)3/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17?,18?,19-,20?,21?,22-,23?,24?,25-,26-,27?/m1/s1 |
| Smiles | C[C@@H]1CCC2[C@@H](C3CCC4([C@@H]5C[C@H](C6CC(CC[C@@]6(C5CC4[C@@H]3CN2C1)C)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients