(3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-1,2-dihydroxy-6-methylhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID: 101358351
Connections displayed (default: 10).
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| Topological Polar Surface Area | 284.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-1,2-dihydroxy-6-methylhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C46H76O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBJFMCUJPDPEHH-WUHWWLDCSA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -3.557 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.579 |
| Compound Name | (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-1,2-dihydroxy-6-methylhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 916.503 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 916.503 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 917.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.913695200000005 |
| Inchi | InChI=1S/C46H76O18/c1-23-31(51)33(53)35(55)39(60-23)63-37-36(62-38-34(54)32(52)26(49)19-58-38)27(50)20-59-40(37)61-30-13-18-45(21-47)28(42(30,4)5)12-17-44(7)29(45)10-9-24-25(11-16-43(24,44)6)46(56,22-48)15-8-14-41(2,3)64-57/h8,14,21,23-40,48-57H,9-13,15-20,22H2,1-7H3/b14-8+/t23-,24+,25-,26+,27-,28-,29-,30-,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,43+,44+,45+,46+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](C/C=C/C(C)(C)OO)(CO)O)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients