[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
PubChem CID: 102165352
Connections displayed (default: 10).
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| Topological Polar Surface Area | 294.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C62H94O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZMHUGKKOAAXEQ-WOVJBFNJSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -4.359 |
| Rotatable Bond Count | 18.0 |
| Logd | 3.154 |
| Compound Name | [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1206.62 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1206.62 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1207.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.117983494117645 |
| Inchi | InChI=1S/C62H94O23/c1-30-52(66)41(71-9)25-48(75-30)83-54-33(4)78-50(27-43(54)73-11)85-56-34(5)79-51(28-44(56)74-12)84-55-32(3)77-49(26-42(55)72-10)82-53-31(2)76-47(24-40(53)65)80-39-18-19-58(7)37(23-39)17-20-61(69)45(58)29-46(81-57(67)36-13-15-38(64)16-14-36)59(8)60(68,35(6)63)21-22-62(59,61)70/h13-17,30-34,39-56,64-66,68-70H,18-29H2,1-12H3/t30-,31+,32+,33+,34-,39-,40-,41+,42+,43-,44+,45+,46+,47-,48-,49-,50-,51-,52-,53+,54+,55+,56-,58-,59+,60+,61-,62+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@H]3[C@@H](O[C@H](C[C@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@H]4OC)O[C@@H]5[C@H](O[C@H](C[C@@H]5O)O[C@H]6CC[C@@]7([C@H]8C[C@H]([C@@]9([C@@](CC[C@@]9([C@@]8(CC=C7C6)O)O)(C(=O)C)O)C)OC(=O)C1=CC=C(C=C1)O)C)C)C)C)C)OC)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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 Randia Formosa (Plant) Rel Props:Source_db:cmaup_ingredients