methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
PubChem CID: 57336499
Connections displayed (default: 10).
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| Topological Polar Surface Area | 125.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 13.1 |
| Molecular Formula | C55H78N4O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZCZTIOUXNIFLE-GBTFCMLESA-N |
| Fcsp3 | 0.5636363636363636 |
| Logs | -5.587 |
| Rotatable Bond Count | 22.0 |
| Logd | 7.935 |
| Compound Name | methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 874.597 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 874.597 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 875.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -13.1733999 |
| Inchi | InChI=1S/C55H78N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51-52,56-59,61H,1,14-25,27H2,2-12H3/b34-26-,43-29-,44-28-,47-30-/t32-,33-,37+,41+,51-,52?/m1/s1 |
| Smiles | CCC\1=C(/C/2=C/C3=C(C(=C(N3)/C=C\4/[C@H]([C@@H](C(N4)C5=C6C(=C([C@@H]5C(=O)OC)O)C(=C(N6)/C=C1\N2)C)CCC(=O)OC/C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C=C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Taiwanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Callitropsis Funebris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients