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CO1 : Summary
Code
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CO1
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One-letter code
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X
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Molecule name
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17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYC
LOPENTA[A]PHENANTHREN-3-OL
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Synonyms
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24,25(S)-EPOXYCHOLESTEROL
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Systematic names
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Formula
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C27 H44 O2
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Formal charge
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0
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Molecular weight
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400.637 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
OC4CC3=CCC5C2C(C(C(CCC1OC1(C)C)C)CC2)(C)CCC5C3(C)CC4 |
SMILES
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CACTVS |
3.341 |
C[CH](CC[CH]1OC1(C)C)[CH]2CC[CH]3[CH]4CC=C5C[CH](O)CC[C]5(C)[CH]4CC[C]23C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H](CC[C@@H]1OC1(C)C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C |
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IUPAC InChI | InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1 |
IUPAC InChI key | OSENKJZWYQXHBN-XVYZBDJZSA-N |
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wwPDB Information |
Atom count
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73 (29 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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2003-05-13
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Last modified at
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2020-06-17
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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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