3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID: 5315391
Connections displayed (default: 10).
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| Topological Polar Surface Area | 208.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C39H65NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KULQLSZFAUNSSF-ZVDLQQEOSA-N |
| Fcsp3 | 0.9743589743589745 |
| Logs | -3.356 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.932 |
| Compound Name | 3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 739.451 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 739.451 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 739.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.134452800000004 |
| Inchi | InChI=1S/C39H65NO12/c1-18-5-8-26(40-15-18)19(2)22-6-7-23-21-14-27(43)25-13-20(9-11-39(25,4)24(21)10-12-38(22,23)3)49-36-34(48)32(46)35(29(17-42)51-36)52-37-33(47)31(45)30(44)28(16-41)50-37/h18-26,28-37,40-42,44-48H,5-17H2,1-4H3/t18?,19?,20?,21?,22?,23?,24?,25?,26?,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38?,39?/m1/s1 |
| Smiles | CC1CCC(NC1)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)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