3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-17-[2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-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: 11968532
Connections displayed (default: 10).
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| Topological Polar Surface Area | 295.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-17-[2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-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 | 0.6 |
| Molecular Formula | C47H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFPBYUCYWVUISN-RTSVSFOISA-N |
| Fcsp3 | 0.9361702127659576 |
| Logs | -3.68 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.93 |
| Compound Name | 3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-17-[2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-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 | 930.519 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 930.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 931.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.114062600000004 |
| Inchi | InChI=1S/C47H78O18/c1-22(2)9-8-13-47(59,21-61-40-37(57)36(56)34(54)27(18-48)63-40)24-10-14-45(7)31(24)25(50)17-29-44(45,6)15-11-28-43(4,5)30(12-16-46(28,29)20-49)64-42-39(33(53)26(51)19-60-42)65-41-38(58)35(55)32(52)23(3)62-41/h9,20,23-42,48,50-59H,8,10-19,21H2,1-7H3/t23-,24?,25?,26-,27+,28?,29?,30?,31?,32-,33-,34+,35+,36-,37+,38+,39+,40+,41?,42-,44?,45?,46?,47?/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CCC6C(CCC=C(C)C)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)O)C)C=O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients