(1S,2R,3R,11S,14S)-2-hydroxy-3-[(1R,2R,3R,11S,14R)-2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
PubChem CID: 162872905
Connections displayed (default: 10).
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| Topological Polar Surface Area | 247.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,3R,11S,14S)-2-hydroxy-3-[(1R,2R,3R,11S,14R)-2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C30H28N6O6S4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMGTYEJTVRXGLW-CHNFQBAUSA-N |
| Fcsp3 | 0.4666666666666667 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1S,2R,3R,11S,14S)-2-hydroxy-3-[(1R,2R,3R,11S,14R)-2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.095 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 696.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 696.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.930163078260869 |
| Inchi | InChI=1S/C30H28N6O6S4/c1-25-21(39)35-19-27(13-9-5-7-11-15(13)31-19,17(37)29(35,45-43-25)23(41)33(25)3)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(4)24(42)30(36,18(28)38)46-44-26/h5-12,17-20,31-32,37-38H,1-4H3/t17-,18-,19+,20+,25-,26+,27+,28+,29-,30+/m1/s1 |
| Smiles | C[C@@]12C(=O)N3[C@H]4[C@@]([C@H]([C@]3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)[C@@]67[C@H]([C@]89C(=O)N([C@](C(=O)N8[C@@H]6NC1=CC=CC=C71)(SS9)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients