8a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
PubChem CID: 11968416
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| Topological Polar Surface Area | 411.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | 8a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C53H84O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMPBNMNZQFRPJQ-XXHVMDIQSA-N |
| Fcsp3 | 0.9245283018867924 |
| Logs | -2.56 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.231 |
| Compound Name | 8a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1120.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1120.53 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1121.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.311526000000005 |
| Inchi | InChI=1S/C53H84O25/c1-48(21-56)12-14-53(47(70)78-45-40(67)41(77-44-39(66)36(63)33(60)26(18-55)74-44)34(61)27(75-45)20-72-42-37(64)31(58)24(57)19-71-42)15-13-50(3)22(23(53)16-48)6-7-28-49(2)10-9-30(52(5,46(68)69)29(49)8-11-51(28,50)4)76-43-38(65)35(62)32(59)25(17-54)73-43/h6,23-45,54-67H,7-21H2,1-5H3,(H,68,69)/t23?,24-,25-,26-,27-,28?,29?,30?,31+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,48?,49?,50?,51?,52?,53?/m1/s1 |
| Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C2C1)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dianthus Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients