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JPI : Summary
Code
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JPI
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One-letter code
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X
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Molecule name
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(3~{S},5~{R},6~{R})-5-[(3~{S},7~{R},12~{S},16~{S},20~{S})-3,7,12,16,20,24-hexamethyl-24-oxidanyl-pentacosyl]-4,4,6-trimethyl-cyclohexane-1,3-diol
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Systematic names
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Formula
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C40 H80 O3
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Formal charge
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0
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Molecular weight
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609.061 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](CCCC[CH](C)CCC[CH](C)CC[CH]1[CH](C)[CH](O)C[CH](O)C1(C)C)CCC[CH](C)CCC[CH](C)CCCC(C)(C)O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1C(CC(C(C1CCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)CCCC(C)(C)O)(C)C)O)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](CCCC[C@@H](C)CCC[C@H](C)CC[C@@H]1[C@@H](C)[C@@H](O)C[C@H](O)C1(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@@H]1[C@H](C([C@H](CC1O)O)(C)C)CC[C@@H](C)CCC[C@H](C)CCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O |
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IUPAC InChI | InChI=1S/C40H80O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h30-38,41-43H,11-29H2,1-10H3/t30-,31+,32-,33-,34-,35+,36+,37-,38-/m0/s1 |
IUPAC InChI key | HMWJPEUVPLHAER-VMKFVPKQSA-N |
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wwPDB Information |
Atom count
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123 (43 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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2022-05-06
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Last modified at
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2022-08-22
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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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