[(1S)-1-[(3R,5S,8S,9R,10R,12R,13R,14S,17R)-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate
PubChem CID: 162977594
Connections displayed (default: 10).
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| Topological Polar Surface Area | 336.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 96.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | [(1S)-1-[(3R,5S,8S,9R,10R,12R,13R,14S,17R)-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C70H103NO25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIGMOJZGBOJERZ-JZLFYNROSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.003 |
| Rotatable Bond Count | 23.0 |
| Logd | 3.127 |
| Compound Name | [(1S)-1-[(3R,5S,8S,9R,10R,12R,13R,14S,17R)-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1357.68 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1357.68 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1358.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.3639712 |
| Inchi | InChI=1S/C70H103NO25/c1-36-60(93-54-30-46(82-9)61(37(2)86-54)94-55-31-47(83-10)62(38(3)87-55)95-56-32-48(84-11)63(39(4)88-56)96-65-59(76)58(75)57(74)49(35-72)91-65)45(81-8)29-53(85-36)90-44-22-23-66(6)43(28-44)21-24-69(79)50(66)33-51(92-52(73)20-19-41-16-13-12-14-17-41)67(7)68(78,25-26-70(67,69)80)40(5)89-64(77)42-18-15-27-71-34-42/h12-20,27,34,36-40,43-51,53-63,65,72,74-76,78-80H,21-26,28-33,35H2,1-11H3/b20-19+/t36-,37-,38-,39-,40+,43+,44-,45-,46-,47-,48-,49+,50-,51-,53+,54+,55+,56+,57+,58-,59+,60-,61-,62-,63-,65-,66-,67-,68+,69+,70+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2CC[C@@]3([C@H](C2)CC[C@@]4([C@@H]3C[C@H]([C@]5([C@]4(CC[C@@]5([C@H](C)OC(=O)C6=CN=CC=C6)O)O)C)OC(=O)/C=C/C7=CC=CC=C7)O)C)OC)O[C@H]8C[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]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)OC)OC)OC |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Urucurana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cynanchum Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Flemingia Philippinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Indigofera Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Randia Formosa (Plant) Rel Props:Source_db:cmaup_ingredients