[(2R,3R,4R,5R,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3S,4R,6S)-6-[(2R,3S,4S,6S)-6-[(2'R,3'R,4R,4'R,5aR,6R,8S,9aR)-8-[(1S)-1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-3-[[(2R,6R)-4-methoxy-2-methyl-5-oxo-2H-pyran-6-yl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4'-methoxy-2',6-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate
PubChem CID: 145977009
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| Compound Synonyms | CHEMBL4202946 |
|---|---|
| Topological Polar Surface Area | 309.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 97.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Iupac Name | [(2R,3R,4R,5R,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3S,4R,6S)-6-[(2R,3S,4S,6S)-6-[(2'R,3'R,4R,4'R,5aR,6R,8S,9aR)-8-[(1S)-1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-3-[[(2R,6R)-4-methoxy-2-methyl-5-oxo-2H-pyran-6-yl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4'-methoxy-2',6-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C70H110O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGRFMAKSKXEFJG-FZJOMUBPSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -5.052 |
| Rotatable Bond Count | 19.0 |
| Logd | 3.884 |
| Compound Name | [(2R,3R,4R,5R,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3S,4R,6S)-6-[(2R,3S,4S,6S)-6-[(2'R,3'R,4R,4'R,5aR,6R,8S,9aR)-8-[(1S)-1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-3-[[(2R,6R)-4-methoxy-2-methyl-5-oxo-2H-pyran-6-yl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4'-methoxy-2',6-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1382.72 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1382.72 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1383.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.0939626 |
| Inchi | InChI=1S/C70H110O27/c1-32-24-48(77-12)56(74)65(83-32)91-42-18-21-67(10)41(25-42)16-17-43-44(67)19-22-68(11)45(43)20-23-69(68,76)39(8)89-54-29-50-62(36(5)87-54)97-70(82-31-81-50)30-51(79-14)61(38(7)96-70)94-53-27-47(73)58(33(2)85-53)92-52-26-46(72)59(34(3)84-52)93-55-28-49(78-13)60(35(4)86-55)95-66-57(75)64(80-15)63(37(6)88-66)90-40(9)71/h16,24,32-39,42-47,49-55,57-66,72-73,75-76H,17-23,25-31H2,1-15H3/t32-,33-,34-,35-,36-,37-,38-,39+,42+,43-,44+,45+,46-,47+,49+,50-,51-,52+,53+,54+,55+,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70-/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[C@H]9C[C@@H]([C@@H]([C@H](O9)C)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)O[C@H]1C[C@@H]([C@@H]([C@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)OC(=O)C)OC)O)OC)O)O)OC)OCO7)O)C)C)OC |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients