(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]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: 11968557
Connections displayed (default: 10).
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| Topological Polar Surface Area | 337.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]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 | 0.7 |
| Molecular Formula | C54H92O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTKYVVJAAYISRE-HBZUOWAISA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -3.754 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.067 |
| Compound Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]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 | 1076.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1076.61 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1077.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.048915800000006 |
| Inchi | InChI=1S/C54H92O21/c1-23(2)12-11-16-54(10,75-49-45(67)41(63)37(59)29(73-49)22-69-47-43(65)39(61)35(57)25(4)71-47)26-13-18-53(9)33(26)27(55)20-31-51(7)17-15-32(50(5,6)30(51)14-19-52(31,53)8)74-48-44(66)40(62)36(58)28(72-48)21-68-46-42(64)38(60)34(56)24(3)70-46/h12,24-49,55-67H,11,13-22H2,1-10H3/t24-,25-,26?,27?,28+,29+,30?,31?,32?,33?,34-,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45+,46+,47+,48-,49-,51?,52?,53?,54?/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)OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CCC6C(C)(CCC=C(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)O)O)O)C)O)C)C)O)O)O)O)O)O |
| Nring | 8.0 |
| 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