(2S,3R,4R,5R)-2-methyl-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[(14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 11535296
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 278.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2S,3R,4R,5R)-2-methyl-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[(14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C48H82O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OUGUAJZGGCBKHO-FOBFGKDDSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -3.923 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.203 |
| Compound Name | (2S,3R,4R,5R)-2-methyl-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[(14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 930.555 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 930.555 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 931.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.308035400000007 |
| Inchi | InChI=1S/C48H82O17/c1-22(2)11-10-15-48(9,65-43-40(59)36(55)33(52)26(20-49)62-43)24-12-17-47(8)31(24)25(50)19-29-45(6)16-14-30(44(4,5)28(45)13-18-46(29,47)7)64-42-39(58)37(56)34(53)27(63-42)21-60-41-38(57)35(54)32(51)23(3)61-41/h11,23-43,49-59H,10,12-21H2,1-9H3/t23-,24?,25?,26+,27+,28?,29?,30?,31?,32-,33+,34+,35+,36-,37-,38+,39+,40+,41?,42?,43?,45?,46?,47+,48-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC(C6[C@]5(CCC6[C@](C)(CCC=C(C)C)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)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