alisol F
PubChem CID: 76310822
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| Compound Synonyms | alisol F, 155521-45-2, YQC8D2QG5Y, Dammar-13(17)-en-3-one, 16,23-epoxy-11,24,25-trihydroxy-, (8alpha,9beta,11beta,14beta,16beta,23S,24R)-, CHEMBL3121589, (1S,2R,4S,6S,8R,12S,13S,14S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one, (2aR,6aS,6bS,7S,9R,11S,12aS,13aR,13bS)-11-((R)-1,2-Dihydroxy-2-methylpropyl)-7-hydroxy-3,3,6a,9,13a,13b-hexamethyl-1,2a,3,5,6,6a,6b,7,8,9,10,11,12a,13,13a,13b-hexadecahydronaphtho(2',1':4,5)indeno(2,1-b)pyran-4(2H)-one, (8alpha,9beta,11beta,14beta,16beta,23S,24R)-16,23-Epoxy-11,24,25-trihydroxydammar-13(17)-en-3-one, Dammar-13(17)-en-3-one, 16,23-epoxy-11,24,25-trihydroxy-,(8alpha,9beta,11beta,14beta,16beta,23S,24R)-, (1S,2R,4S,6S,8R,12S,13S,14S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(1)?]henicos-9-en-17-one, UNII-YQC8D2QG5Y, HY-N0854, BDBM50528887, AKOS037515067, CS-3649, DA-60917, MS-29092, (8.ALPHA.,9.BETA.,11.BETA.,14.BETA.,16.BETA.,23S,24R)-16,23-EPOXY-11,24,25-TRIHYDROXYDAMMAR-13(17)-EN-3-ONE, DAMMAR-13(17)-EN-3-ONE, 16,23-EPOXY-11,24,25-TRIHYDROXY-,(8.ALPHA.,9.BETA.,11.BETA.,14.BETA.,16.BETA.,23S,24R)- |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 950.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,4S,6S,8R,12S,13S,14S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one |
| Prediction Hob | 0.0 |
| Target Id | NPT540 |
| Xlogp | 3.5 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YNKJSQIXVXWFBK-SLGDLKFASA-N |
| Fcsp3 | 0.9 |
| Logs | -4.049 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.201 |
| Compound Name | alisol F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.968195800000002 |
| Inchi | InChI=1S/C30H48O5/c1-16-13-19(25(33)27(4,5)34)35-20-15-30(8)17(23(16)20)14-18(31)24-28(6)11-10-22(32)26(2,3)21(28)9-12-29(24,30)7/h16,18-21,24-25,31,33-34H,9-15H2,1-8H3/t16-,18+,19+,20+,21+,24+,25-,28+,29+,30+/m1/s1 |
| Smiles | C[C@@H]1C[C@H](O[C@@H]2C1=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(C2)C)C)(C)C)C)O)[C@H](C(C)(C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients