(2S,5S,11S,14S,20S,26S)-2-benzyl-11-[2-[(S)-methylsulfinyl]ethyl]-26-[2-[(R)-methylsulfinyl]ethyl]-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone
PubChem CID: 163024171
Connections displayed (default: 10).
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| Topological Polar Surface Area | 262.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,5S,11S,14S,20S,26S)-2-benzyl-11-[2-[(S)-methylsulfinyl]ethyl]-26-[2-[(R)-methylsulfinyl]ethyl]-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C37H49N7O8S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCWNHOHQQLVKBJ-LBZGJEKJSA-N |
| Fcsp3 | 0.5945945945945946 |
| Logs | -2.716 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.323 |
| Compound Name | (2S,5S,11S,14S,20S,26S)-2-benzyl-11-[2-[(S)-methylsulfinyl]ethyl]-26-[2-[(R)-methylsulfinyl]ethyl]-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 815.28 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 815.28 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 816.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1179542 |
| Inchi | InChI=1S/C37H49N7O8S3/c1-54(51)19-14-24-36(49)44-18-8-13-30(44)37(50)43-17-7-12-29(43)32(46)39-25(15-20-55(2)52)35(48)42-16-6-11-28(42)33(47)40-26(21-23-9-4-3-5-10-23)34-41-27(22-53-34)31(45)38-24/h3-5,9-10,22,24-26,28-30H,6-8,11-21H2,1-2H3,(H,38,45)(H,39,46)(H,40,47)/t24-,25-,26-,28-,29-,30-,54+,55-/m0/s1 |
| Smiles | C[S@](=O)CC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N1)CC[S@](=O)C)CC6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Degenii (Plant) Rel Props:Source_db:cmaup_ingredients