Duanbanhuain B
PubChem CID: 56949821
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| Compound Synonyms | Duanbanhuain B, CHEMBL1923291 |
|---|---|
| Topological Polar Surface Area | 268.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[(6S,9S,15S,18S,21S,24S,27S)-6-benzyl-21-(1H-indol-3-ylmethyl)-24-methyl-15-(2-methylpropyl)-2,5,8,14,17,20,23,26-octaoxo-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontan-18-yl]acetic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C45H57N9O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDGMTMADYFYVML-YRJXDFQMSA-N |
| Fcsp3 | 0.4888888888888889 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Duanbanhuain B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 883.423 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 883.423 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 884.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.416962300000002 |
| Inchi | InChI=1S/C45H57N9O10/c1-25(2)19-34-45(64)54-18-10-16-36(54)44(63)51-31(20-27-11-5-4-6-12-27)40(59)47-24-37(55)53-17-9-15-35(53)43(62)48-26(3)39(58)49-32(21-28-23-46-30-14-8-7-13-29(28)30)41(60)50-33(22-38(56)57)42(61)52-34/h4-8,11-14,23,25-26,31-36,46H,9-10,15-22,24H2,1-3H3,(H,47,59)(H,48,62)(H,49,58)(H,50,60)(H,51,63)(H,52,61)(H,56,57)/t26-,31-,32-,33-,34-,35-,36-/m0/s1 |
| Smiles | C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N3CCC[C@H]3C(=O)N1)CC4=CC=CC=C4)CC(C)C)CC(=O)O)CC5=CNC6=CC=CC=C65 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brachystemma Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients