(1S,3R,5S,7R,9S,10R,12R,14R,15S,18R,19R,22S,23R)-4'-amino-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)spiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-14-carbaldehyde
PubChem CID: 44387914
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| Compound Synonyms | CHEMBL175806, BDBM50161249, 3a,11a-dihydroxy-4''''-imino-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)spiro[perhydrocyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2''''-(tetrahydro[1,3]thiazolane)]-13a-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,3R,5S,7R,9S,10R,12R,14R,15S,18R,19R,22S,23R)-4'-amino-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)spiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-14-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C31H42N2O8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHKLDCGHXADNGS-DJHKYUSNSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -4.059 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.242 |
| Compound Name | (1S,3R,5S,7R,9S,10R,12R,14R,15S,18R,19R,22S,23R)-4'-amino-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)spiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-14-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.266 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 602.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.320750000000001 |
| Inchi | InChI=1S/C31H42N2O8S/c1-16-11-30(33-24(32)14-42-30)31(37)26(39-16)40-22-10-18-3-4-21-20(28(18,15-34)12-23(22)41-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)38-13-17/h9,15-16,18-23,26,36-37H,3-8,10-14H2,1-2H3,(H2,32,33)/t16-,18+,19-,20+,21-,22-,23-,26+,27-,28-,29+,30+,31-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2([C@]3([C@@H](O1)O[C@@H]4C[C@@H]5CC[C@@H]6[C@@H]([C@]5(C[C@H]4O3)C=O)CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)N=C(CS2)N |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calotropis Procera (Plant) Rel Props:Source_db:cmaup_ingredients