(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(14R)-3,12-dihydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 11968544
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 | 12.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(14R)-3,12-dihydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C41H70O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTHZUMRADCNWMU-GDKUYRGMSA-N |
| Fcsp3 | 0.951219512195122 |
| Logs | -4.37 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.703 |
| Compound Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(14R)-3,12-dihydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-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 | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.169793800000003 |
| Inchi | InChI=1S/C41H70O12/c1-20(2)10-9-15-41(8,53-37-35(49)33(47)31(45)27(52-37)19-50-36-34(48)32(46)30(44)21(3)51-36)24-14-17-40(7)29(24)26(42)18-25-22-11-12-28(43)38(4,5)23(22)13-16-39(25,40)6/h10,21-37,42-49H,9,11-19H2,1-8H3/t21-,22?,23?,24?,25?,26?,27+,28?,29?,30-,31+,32+,33-,34+,35+,36+,37-,39?,40+,41-/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)O[C@@](C)(CCC=C(C)C)C3CC[C@@]4(C3C(CC5C4(CCC6C5CCC(C6(C)C)O)C)O)C)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