(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[[12-hydroxy-10-(hydroxymethyl)-17-(2-hydroxy-6-methylhept-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]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11968534
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[[12-hydroxy-10-(hydroxymethyl)-17-(2-hydroxy-6-methylhept-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]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C41H70O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACBHUXKWIVNLOD-PFJNLRSHSA-N |
| Fcsp3 | 0.951219512195122 |
| Logs | -4.238 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.198 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[[12-hydroxy-10-(hydroxymethyl)-17-(2-hydroxy-6-methylhept-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]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.482 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 771.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.761987600000005 |
| Inchi | InChI=1S/C41H70O13/c1-21(2)9-8-13-40(7,50)22-10-14-39(6)29(22)23(44)17-27-38(39,5)15-11-26-37(3,4)28(12-16-41(26,27)20-43)53-36-34(30(46)24(45)19-51-36)54-35-33(49)32(48)31(47)25(18-42)52-35/h9,22-36,42-50H,8,10-20H2,1-7H3/t22?,23?,24-,25+,26?,27?,28?,29?,30-,31+,32-,33+,34+,35-,36-,38?,39?,40?,41?/m0/s1 |
| Smiles | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO)C)O)C)O)C |
| 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