Pseudolarolide C
PubChem CID: 21592338
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| Compound Synonyms | Pseudolarolide C, methyl 3-((1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro(16-oxapentacyclo(9.7.0.02,8.06,8.012,17)octadecane-15,2'-oxolane)-6-yl)propanoate, methyl 3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoate, CHEMBL505034 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl 3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Is Pains | False |
| Molecular Formula | C31H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBQWVVDWBNHYPN-SBKBIPNSSA-N |
| Fcsp3 | 0.935483870967742 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Pseudolarolide C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.345 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 516.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 516.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.474757800000003 |
| Inchi | InChI=1S/C31H48O6/c1-18-14-31(15-19(2)25(33)37-31)36-20-16-28(6)22-9-8-21(26(3,4)34)29(11-10-23(32)35-7)17-30(22,29)13-12-27(28,5)24(18)20/h18-22,24,34H,8-17H2,1-7H3/t18-,19-,20-,21+,22+,24+,27-,28+,29-,30+,31+/m1/s1 |
| Smiles | C[C@@H]1C[C@]2(C[C@H](C(=O)O2)C)O[C@H]3[C@H]1[C@]4(CC[C@@]56C[C@@]5([C@@H](CC[C@H]6[C@@]4(C3)C)C(C)(C)O)CCC(=O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Perryi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hibiscus Vitifolius (Plant) Rel Props:Source_db:cmaup_ingredients