Ainsliadimer A
PubChem CID: 24939147
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| Compound Synonyms | Ainsliadimer A, (+)-ainsliadimer A, Ainsliadimer A [MI], OFP6EZ7DZU, 1039431-94-1, UNII-OFP6EZ7DZU, CHEBI:65376, (3aS,3'As,6aR,6'ar,7'as,8'R,9aR,9bS,10'as,10'bs,10'cs)-eicosahydro-7'a,10'a-dihydroxy-3,3',6,6'-tetrakis(methylene)spiro(azuleno(4,5-b)furan-9(2H),8'-(8H)cyclopent(2,3)azuleno(4,5-b)furan)-2,2',8(3H,3'H)-trione, (3aS,3a'S,6aR,6a'R,7a'S,9R,9aR,9bS,10a'S,10b'S,10c'S)-7a',10a'-dihydroxy-3,3',6,6'-tetramethylideneicosahydro-2H-spiro[azuleno[4,5-b]furan-9,8'-cyclopenta[2,3]azuleno[4,5-b]furan]-2,2',8(3H,3'H)-trione, Spiro(azuleno(4,5-b)furan-9(2H),8'-(8H)cyclopent(2,3)azuleno(4,5-b)furan)-2,2',8(3H,3'H)-trione, eicosahydro-7'a,10'a-dihydroxy-3,3',6,6'-tetrakis(methylene)-, (3aS,3'as,6aR,6'ar,7'as,8'R,9aR,9bS,10'as,10'bs,10'cs)-, (1S,2S,3'aS,6S,6'aR,9'aR,9'bS,10R,12S,13R,16S)-12,16-dihydroxy-3',5,6',9-tetramethylidenespiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,9'-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan]-2',4,8'-trione, Spiro[azuleno[4,5-b]furan-9(2H),8'-[8H]cyclopent[2,3]azuleno[4,5-b]furan]-2,2',8(3H,3'H)-trione, eicosahydro-7'a,10'a-dihydroxy-3,3',6,6'-tetrakis(methylene)-, (3aS,3'aS,6aR,6'aR,7'aS,8'R,9aR,9bS,10'aS,10'bS,10'cS)-, (1S,2S,3'aS,6S,6'aR,9'aR,9'bS,10R,12S,13R,16S)-12,16-dihydroxy-3',5,6',9-tetramethylidenespiro(3-oxatetracyclo(8.6.0.02,6.012,16)hexadecane-13,9'-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno(4,5-b)furan)-2',4,8'-trione, (3aS,3'aS,6aR,6'aR,7'aS,8'R,9aR,9bS,10'aS,10'bS,10'cS)-Eicosahydro-7'a,10'a-dihydroxy-3,3',6,6'-tetrakis(methylene)spiro[azuleno[4,5-b]furan-9(2H),8'-[8H]cyclopent[2,3]azuleno[4,5-b]furan]-2,2',8(3H,3'H)-trione, (3aS,3a'S,6aR,6a'R,7a'S,9R,9aR,9bS,10a'S,10b'S,10c'S)-7a',10a'-dihydroxy-3,3',6,6'-tetramethylideneicosahydro-2H-spiro(azuleno(4,5-b)furan-9,8'-cyclopenta(2,3)azuleno(4,5-b)furan)-2,2',8(3H,3'H)-trione, CHEMBL4877539, SCHEMBL17214370, DTXSID001098274, GLXC-15434, Q27133821, (3aS,3a(2)aS,6aR,6a(2)aR,7a(2)aS,8a(2)R,9aR,9bS,10a(2)aS,10a(2)bS,10a(2)cS)-Eicosahydro-7a(2)a,10a(2)a-dihydroxy-3,3a(2),6,6a(2)-tetrakis(methylene)spiro[azuleno[4,5-b]furan-9(2H),8a(2)-[8H]cyclopent[2,3]azuleno[4,5-b]furan]-2,2a(2),8(3H,3a(2)H)-trione |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,3'aS,6S,6'aR,9'aR,9'bS,10R,12S,13R,16S)-12,16-dihydroxy-3',5,6',9-tetramethylidenespiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,9'-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan]-2',4,8'-trione |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C30H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYIHABZOQGFHJO-RLKQMHIPSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -3.948 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.339 |
| Compound Name | Ainsliadimer A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 506.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.026689000000003 |
| Inchi | InChI=1S/C30H34O7/c1-13-5-7-17-15(3)26(32)36-24(17)22-19(13)11-21(31)28(22)9-10-29(34)23-20(12-30(28,29)35)14(2)6-8-18-16(4)27(33)37-25(18)23/h17-20,22-25,34-35H,1-12H2/t17-,18-,19-,20-,22-,23-,24-,25-,28+,29-,30-/m0/s1 |
| Smiles | C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CC(=O)[C@]34CC[C@]5([C@@]4(C[C@@H]6[C@H]5[C@@H]7[C@@H](CCC6=C)C(=C)C(=O)O7)O)O)OC(=O)C2=C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ainsliaea Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients