methyl (2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aS,6bR,8aR,12aR,14aR,14bS)-8a-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
PubChem CID: 102238230
Connections displayed (default: 10).
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| Topological Polar Surface Area | 481.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 99.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 37.0 |
| Iupac Name | methyl (2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aS,6bR,8aR,12aR,14aR,14bS)-8a-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C67H104O32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKDANZQWCMNYCQ-JMLSZWFZSA-N |
| Fcsp3 | 0.9104477611940298 |
| Logs | -3.773 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.058 |
| Compound Name | methyl (2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aS,6bR,8aR,12aR,14aR,14bS)-8a-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1420.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1420.65 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1421.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5364294000000065 |
| Inchi | InChI=1S/C67H104O32/c1-26-48(94-55-44(80)37(73)31(71)23-87-55)43(79)47(83)57(89-26)98-53-52(97-56-45(81)38(74)32(72)24-88-56)49(91-28(3)70)27(2)90-60(53)99-61(85)67-19-17-62(4,5)21-30(67)29-11-12-35-63(6)15-14-36(64(7,25-69)34(63)13-16-66(35,9)65(29,8)18-20-67)93-59-51(42(78)41(77)50(95-59)54(84)86-10)96-58-46(82)40(76)39(75)33(22-68)92-58/h11,25-27,30-53,55-60,68,71-83H,12-24H2,1-10H3/t26-,27+,30-,31+,32+,33+,34-,35-,36-,37+,38-,39-,40+,41-,42+,43+,44-,45+,46-,47-,48-,49-,50-,51-,52+,53-,55-,56+,57-,58-,59+,60-,63-,64+,65+,66+,67-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H](O[C@@H]2OC(=O)[C@]34CC[C@]5(C(=CC[C@H]6[C@@]5(CC[C@@H]7[C@]6(CC[C@H]([C@@]7(C)C=O)O[C@@H]8[C@@H]([C@H]([C@H]([C@@H](O8)C(=O)OC)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@@H](O9)CO)O)O)O)C)C)[C@H]3CC(CC4)(C)C)C)C)OC(=O)C)O[C@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O)O)O[C@@H]1[C@@H]([C@H]([C@H](CO1)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients