Brachystemin F
PubChem CID: 53360828
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| Compound Synonyms | Brachystemin F, CHEBI:69764, (3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis((1R)-1-hydroxyethyl)-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo(25.3.0.09,13)triacontane-2,5,8,14,17,20,23,26-octone, (3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis[(1R)-1-hydroxyethyl]-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone, CHEMBL1813222, Q27138106 |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis[(1R)-1-hydroxyethyl]-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C40H60N8O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCYGONJLNWMGTQ-AMDHWJNXSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Brachystemin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 812.443 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 812.443 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 813.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.939340924137931 |
| Inchi | InChI=1S/C40H60N8O10/c1-21(2)18-26-34(52)46-33(24(6)50)40(58)48-17-11-15-29(48)36(54)45-32(23(5)49)38(56)43-27(19-25-12-8-7-9-13-25)39(57)47-16-10-14-28(47)35(53)44-31(22(3)4)37(55)41-20-30(51)42-26/h7-9,12-13,21-24,26-29,31-33,49-50H,10-11,14-20H2,1-6H3,(H,41,55)(H,42,51)(H,43,56)(H,44,53)(H,45,54)(H,46,52)/t23-,24-,26+,27+,28+,29+,31+,32+,33+/m1/s1 |
| Smiles | C[C@H]([C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)[C@@H](C)O)CC(C)C)C(C)C)CC4=CC=CC=C4)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brachystemma Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients