Cas no 98818-17-8 (9,10-Secocholesta-5,7,10(19)-trien-3-ol,(3a,5Z,7E)-(?脿)- (9CI))
98818-17-8 structure
Product Name:9,10-Secocholesta-5,7,10(19)-trien-3-ol,(3a,5Z,7E)-(?脿)- (9CI)
CAS No:98818-17-8
MF:C27H44O
MW:384.637668609619
CID:802069
PubChem ID:10883523
Update Time:2025-04-19
9,10-Secocholesta-5,7,10(19)-trien-3-ol,(3a,5Z,7E)-(?脿)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- cholecalciferol
- 8024-19-9
- CHEMBL432780
- (S)-4-Methylene-3-{2-[(R)-7a-(R)-methyl-1-((R)-5-methyl-1-methyl-hexyl)-octahydro-inden-(4E)-ylidene]-ethylidene}-cyclohexanol
- GTPL2747
- Q27089148
- SCHEMBL12358252
- BDBM50147583
- 98818-17-8
- (1S,Z)-3-((E)-2-((1R,7AR)-7a-methyl-1-((R)-6-methylheptan-2-yl)hexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexanol
- (1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
- 9,10-Secocholesta-5,7,10(19)-trien-3-ol,(3a,5Z,7E)-(?脿)- (9CI)
-
- Inchi： 1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26?,27-/m1/s1
- InChI Key： QYSXJUFSXHHAJI-QWSSABAFSA-N
- SMILES： O[C@H]1CCC(=C)/C(/C1)=C\C=C1/CCC[C@@]2(C)C/1CC[C@@H]2[C@H](C)CCCC(C)C
Computed Properties
- Exact Mass: 384.339216023g/mol
- Monoisotopic Mass: 384.339216023g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 28
- Rotatable Bond Count: 6
- Complexity: 610
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 4
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 2
- Undefined Bond Stereocenter Count: 0
- XLogP3: 7.9
- Topological Polar Surface Area: 20.2?2
9,10-Secocholesta-5,7,10(19)-trien-3-ol,(3a,5Z,7E)-(?脿)- (9CI) Related Literature
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
-
Martin R. Ward,Gary W. Copeland,Andrew J. Alexander Chem. Commun., 2010,46, 7634-7636
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4. Estimating and correcting interference fringes in infrared spectra in infrared hyperspectral imagingGhazal Azarfar,Ebrahim Aboualizadeh,Nicholas M. Walter,Simona Ratti,Camilla Olivieri,Alessandra Norici,Michael Nasse,Achim Kohler,Mario Giordano Analyst, 2018,143, 4674-4683
-
Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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