(3R,5S,8R,9S,10R,13S,14R,17R)-17-[(2R,3R,5R)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[(2R,3S,4R,5S)-4-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-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: 162997534
Connections displayed (default: 10).
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| Topological Polar Surface Area | 264.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (3R,5S,8R,9S,10R,13S,14R,17R)-17-[(2R,3R,5R)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[(2R,3S,4R,5S)-4-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-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 | 1.3 |
| Molecular Formula | C46H74O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDJPJWXUWSAUHA-ZGGNAFDGSA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -5.203 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.552 |
| Compound Name | (3R,5S,8R,9S,10R,13S,14R,17R)-17-[(2R,3R,5R)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[(2R,3S,4R,5S)-4-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-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 | 898.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 898.493 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 899.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.664502200000004 |
| Inchi | InChI=1S/C46H74O17/c1-21(2)16-23-17-46(56,41(55)60-23)25-10-13-43(6)24(25)8-9-29-44(43,7)14-11-28-42(4,5)30(12-15-45(28,29)20-47)61-38-35(54)36(27(49)19-57-38)62-40-37(32(51)26(48)18-58-40)63-39-34(53)33(52)31(50)22(3)59-39/h16,20,22-41,48-56H,8-15,17-19H2,1-7H3/t22-,23-,24-,25+,26-,27-,28-,29-,30+,31-,32+,33+,34-,35-,36+,37-,38+,39+,40+,41+,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]3[C@H](CO[C@@H]([C@H]3O)O[C@@H]4CC[C@]5([C@H]6CC[C@H]7[C@@H](CC[C@]7([C@@]6(CC[C@H]5C4(C)C)C)C)[C@@]8(C[C@@H](O[C@H]8O)C=C(C)C)O)C=O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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