|
20E : Summary
Code
|
20E
|
One-letter code
|
X
|
Molecule name
|
(2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one
|
Systematic names
|
|
Formula
|
C27 H44 O7
|
Formal charge
|
0
|
Molecular weight
|
480.634 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C1C=C3C(C2(CC(O)C(O)CC12)C)CCC4(C)C(C(O)(C)C(O)CCC(O)(C)C)CCC34O |
SMILES
|
CACTVS |
3.341 |
CC(C)(O)CC[CH](O)[C](C)(O)[CH]1CC[C]2(O)C3=CC(=O)[CH]4C[CH](O)[CH](O)C[C]4(C)[CH]3CC[C]12C |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O |
Canonical SMILES
|
CACTVS |
3.341 |
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O |
|
IUPAC InChI | InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 |
IUPAC InChI key | NKDFYOWSKOHCCO-YPVLXUMRSA-N |
|
wwPDB Information |
Atom count
|
78 (34 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2007-09-14
|
Last modified at
|
2021-03-13
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|