Psammosilenin B
PubChem CID: 70698186
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| Compound Synonyms | Psammosilenin B, CHEBI:70210, Q27138550 |
|---|---|
| Topological Polar Surface Area | 235.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,6S,9S,12S,18S,21S,27S)-9,21-dibenzyl-3-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-18-propan-2-yl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C45H62N8O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYJODWDXFNUAQH-IKZMJAGBSA-N |
| Fcsp3 | 0.5555555555555556 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Psammosilenin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 858.464 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 858.464 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 859.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.036661406451613 |
| Inchi | InChI=1S/C45H62N8O9/c1-6-27(4)37-45(62)52-21-13-19-33(52)41(58)46-25-35(55)47-31(23-29-15-9-7-10-16-29)39(56)49-36(26(2)3)44(61)53-22-14-20-34(53)42(59)48-32(24-30-17-11-8-12-18-30)40(57)51-38(28(5)54)43(60)50-37/h7-12,15-18,26-28,31-34,36-38,54H,6,13-14,19-25H2,1-5H3,(H,46,58)(H,47,55)(H,48,59)(H,49,56)(H,50,60)(H,51,57)/t27-,28+,31-,32-,33-,34-,36-,37-,38-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC4=CC=CC=C4)C(C)C)CC5=CC=CC=C5 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psammosilene Tunicoides (Plant) Rel Props:Source_db:cmaup_ingredients