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AQR : Summary
Code
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AQR
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One-letter code
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X
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Molecule name
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(2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid
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Systematic names
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Formula
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C29 H38 O4
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Formal charge
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0
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Molecular weight
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450.61 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C1=C2C(C(C)=C(C1=O)O)=CC=C3C4(C(CCC23C)(C5C(CC4)(CCC(C5)(C(=O)O)C)C)C)C |
SMILES
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CACTVS |
3.385 |
CC1=C(O)C(=O)C=C2C1=CC=C3[C]2(C)CC[C]4(C)[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O |
Canonical SMILES
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CACTVS |
3.385 |
CC1=C(O)C(=O)C=C2C1=CC=C3[C@@]2(C)CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O |
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IUPAC InChI | InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 |
IUPAC InChI key | KQJSQWZMSAGSHN-JJWQIEBTSA-N |
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wwPDB Information |
Atom count
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71 (33 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2018-11-20
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Last modified at
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2022-12-23
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Status
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Released
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Obsoleted
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Not Assigned
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