3-[[(1R,3R,5R,7S,9S,10E,12E,14R,15R,18E,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35R)-15-[(E,2R)-10-(diaminomethylideneamino)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: 162869389
Connections displayed (default: 10).
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| Topological Polar Surface Area | 366.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | 3-[[(1R,3R,5R,7S,9S,10E,12E,14R,15R,18E,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35R)-15-[(E,2R)-10-(diaminomethylideneamino)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 | 3.4 |
| Molecular Formula | C54H91N3O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMHABCFPUZPVNZ-HLTXGDTCSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -3.715 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.053 |
| Compound Name | 3-[[(1R,3R,5R,7S,9S,10E,12E,14R,15R,18E,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35R)-15-[(E,2R)-10-(diaminomethylideneamino)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 | 1053.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1053.63 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 1054.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 5.0 |
| Esol | -7.834221200000003 |
| Inchi | InChI=1S/C54H91N3O17/c1-32-16-12-13-20-49(68)73-51(35(4)17-11-9-7-8-10-14-23-57-53(55)56)36(5)19-15-18-33(2)43(61)26-39(59)24-38(58)25-40(72-50(69)30-48(66)67)27-41-28-46(64)52(70)54(71,74-41)31-47(65)34(3)21-22-42(60)37(6)45(63)29-44(32)62/h7-8,12-13,15-16,18-20,32,34-47,51-52,58-65,70-71H,9-11,14,17,21-31H2,1-6H3,(H,66,67)(H4,55,56,57)/b8-7+,16-12+,19-15+,20-13+,33-18+/t32-,34-,35-,36-,37+,38-,39+,40-,41+,42+,43+,44+,45-,46-,47+,51-,52+,54+/m1/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/CCCN=C(N)N)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