Pseudostellarin H
PubChem CID: 10463302
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| Compound Synonyms | PSEUDOSTELLARIN H, (3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis((1R)-1-hydroxyethyl)-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo(25.3.0.06,10)triacontane-2,5,11,14,17,20,23,26-octone, (3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone, CHEMBL504882, 167114-80-9, Cyclo(Gly-Thr-Pro-Thr-Pro-Leu-Phe-Phe) |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C44H60N8O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTXHBBPWZXMCCJ-DLXPXRNTSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.817 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.161 |
| Compound Name | Pseudostellarin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 860.443 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 860.443 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 861.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.628487806451614 |
| Inchi | InChI=1S/C44H60N8O10/c1-25(2)21-30-39(57)47-32(23-29-15-9-6-10-16-29)40(58)46-31(22-28-13-7-5-8-14-28)38(56)45-24-35(55)49-36(26(3)53)43(61)52-20-12-18-34(52)42(60)50-37(27(4)54)44(62)51-19-11-17-33(51)41(59)48-30/h5-10,13-16,25-27,30-34,36-37,53-54H,11-12,17-24H2,1-4H3,(H,45,56)(H,46,58)(H,47,57)(H,48,59)(H,49,55)(H,50,60)/t26-,27-,30+,31+,32+,33+,34+,36+,37+/m1/s1 |
| Smiles | C[C@H]([C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(C)C)[C@@H](C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pseudostellaria Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients