(2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,4'R,5'R,5aR,6R,6'R,8S,9aR)-5'-hydroxy-4'-methoxy-6,6'-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane]-8-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one
PubChem CID: 132967498
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| Compound Synonyms | CHEMBL4209259 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,4'R,5'R,5aR,6R,6'R,8S,9aR)-5'-hydroxy-4'-methoxy-6,6'-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane]-8-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C42H64O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBJHAFNEAXBXFO-PTTKVSQCSA-N |
| Fcsp3 | 0.8809523809523809 |
| Logs | -5.068 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.631 |
| Compound Name | (2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,4'R,5'R,5aR,6R,6'R,8S,9aR)-5'-hydroxy-4'-methoxy-6,6'-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane]-8-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 776.435 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 776.435 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 776.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.998658200000001 |
| Inchi | InChI=1S/C42H64O13/c1-22-17-31(46-7)36(44)38(50-22)53-27-11-14-39(5)26(18-27)9-10-28-29(39)12-15-40(6)30(28)13-16-41(40,45)25(4)52-34-19-32-37(24(3)51-34)55-42(49-21-48-32)20-33(47-8)35(43)23(2)54-42/h9,17,22-25,27-30,32-35,37-38,43,45H,10-16,18-21H2,1-8H3/t22-,23-,24-,25+,27+,28-,29+,30+,32-,33-,34+,35-,37-,38+,39+,40+,41+,42-/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O[C@H]6C[C@@H]7[C@@H]([C@H](O6)C)O[C@]8(C[C@H]([C@@H]([C@H](O8)C)O)OC)OCO7)O)C)C)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients