3-[[(1R,3R,5S,7R,9R,10E,12E,14S,15S,18E,20E,22S,23S,25R,26R,27S,30R,31R,33R,34S,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
PubChem CID: 162910953
Connections displayed (default: 10).
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| Topological Polar Surface Area | 338.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1900.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | 3-[[(1R,3R,5S,7R,9R,10E,12E,14S,15S,18E,20E,22S,23S,25R,26R,27S,30R,31R,33R,34S,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C56H95N3O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZHGHZHNPQLENX-NFSOQZLOSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.666 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.826 |
| Compound Name | 3-[[(1R,3R,5S,7R,9R,10E,12E,14S,15S,18E,20E,22S,23S,25R,26R,27S,30R,31R,33R,34S,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1081.67 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1081.67 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 1082.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 5.0 |
| Esol | -8.250856 |
| Inchi | InChI=1S/C56H95N3O17/c1-34-18-14-15-22-51(70)75-53(37(4)19-13-11-9-10-12-16-25-59-55(57-7)58-8)38(5)21-17-20-35(2)45(63)28-41(61)26-40(60)27-42(74-52(71)32-50(68)69)29-43-30-48(66)54(72)56(73,76-43)33-49(67)36(3)23-24-44(62)39(6)47(65)31-46(34)64/h9-10,14-15,17-18,20-22,34,36-49,53-54,60-67,72-73H,11-13,16,19,23-33H2,1-8H3,(H,68,69)(H2,57,58,59)/b10-9+,18-14+,21-17+,22-15+,35-20+/t34-,36+,37-,38-,39+,40-,41+,42+,43-,44-,45+,46-,47+,48-,49+,53-,54-,56+/m0/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@H]([C@@H](C[C@@H]([C@H](/C=C/C=C/C(=O)O[C@H]([C@H](/C=C/C=C(/[C@@H](C[C@@H](C[C@@H](C[C@H](C[C@H]2C[C@@H]([C@@H]([C@](O2)(C[C@H]1O)O)O)O)OC(=O)CC(=O)O)O)O)O)\C)C)[C@@H](C)CCC/C=C/CCCNC(=NC)NC)C)O)O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 5.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Smirnowii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients