3-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
PubChem CID: 6325321
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| Topological Polar Surface Area | 331.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | 3-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C54H88O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJWRDCGWZHZENT-PXMMARCWSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -3.333 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.487 |
| Compound Name | 3-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1072.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1072.58 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1073.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.806417400000004 |
| Inchi | InChI=1S/C54H88O21/c1-22(2)18-26(55)20-54(11,67)27-12-16-53(10)33(27)28(56)19-31-51(8)15-14-32(50(6,7)30(51)13-17-52(31,53)9)73-49-45(75-48-43(66)40(63)36(59)25(5)71-48)44(74-47-42(65)39(62)35(58)24(4)70-47)37(60)29(72-49)21-68-46-41(64)38(61)34(57)23(3)69-46/h18,23-25,27,29-49,57-67H,12-17,19-21H2,1-11H3/t23-,24-,25-,27?,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(=O)C6C5(CCC6C(C)(CC(=O)C=C(C)C)O)C)C)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients