(2S,3R,4S,5S,6R)-2-[5-hydroxy-2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-6-en-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID: 11968547
Connections displayed (default: 10).
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| Topological Polar Surface Area | 199.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[5-hydroxy-2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-6-en-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C41H70O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYEKCJGRICQYHS-QPWRENAHSA-N |
| Fcsp3 | 0.951219512195122 |
| Logs | -4.334 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.61 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[5-hydroxy-2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-6-en-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 754.487 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 754.487 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 755.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.305393800000004 |
| Inchi | InChI=1S/C41H70O12/c1-21(2)24(42)12-18-41(8,53-36-34(49)32(47)31(46)26(52-36)20-51-35-33(48)30(45)25(43)19-50-35)23-11-16-39(6)22(23)9-10-28-38(5)15-14-29(44)37(3,4)27(38)13-17-40(28,39)7/h22-36,42-49H,1,9-20H2,2-8H3/t22?,23?,24?,25-,26-,27?,28?,29?,30+,31-,32+,33-,34-,35-,36+,38?,39?,40?,41?/m1/s1 |
| Smiles | CC(=C)C(CCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients