(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 11968549
Connections displayed (default: 10).
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| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C48H82O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYQJMHPQZBESFW-WNZMGZERSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -3.751 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.565 |
| Compound Name | (2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-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 | -6.541135400000005 |
| Inchi | InChI=1S/C48H82O17/c1-22(2)11-10-16-48(9,65-43-39(59)36(56)33(53)28(63-43)21-60-41-37(57)34(54)31(51)23(3)61-41)25-14-17-46(7)24(25)12-13-30-45(6)19-26(50)40(44(4,5)29(45)15-18-47(30,46)8)64-42-38(58)35(55)32(52)27(20-49)62-42/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@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(CCC=C(C)C)C3CCC4(C3CCC5C4(CCC6C5(CC(C(C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)C)O)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all