Cas no 80463-20-3 (9,10-Secocholesta-5,7,10(19)-triene-3,23,24,25-tetrol,(3b,5Z,7E)- (9CI))
80463-20-3 structure
Product Name:9,10-Secocholesta-5,7,10(19)-triene-3,23,24,25-tetrol,(3b,5Z,7E)- (9CI)
CAS No:80463-20-3
MF:C27H44O4
MW:432.635869026184
CID:721884
PubChem ID:6439569
Update Time:2025-04-19
9,10-Secocholesta-5,7,10(19)-triene-3,23,24,25-tetrol,(3b,5Z,7E)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 9,10-Secocholesta-5,7,10(19)-triene-3,23,24,25-tetrol,(3b,5Z,7E)- (9CI)
- (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3,4-triol
- 23,24,25-trihydroxyvitamin D3
- 9,10-Secocholesta-5,7,10(19)-triene-3,23,24,25-tetrol, (3beta,5Z,7E)-
- 80463-20-3
-
- Inchi： 1S/C27H44O4/c1-17-8-11-21(28)16-20(17)10-9-19-7-6-14-27(5)22(12-13-23(19)27)18(2)15-24(29)25(30)26(3,4)31/h9-10,18,21-25,28-31H,1,6-8,11-16H2,2-5H3/b19-9+,20-10-/t18-,21-,22-,23+,24?,25?,27-/m1/s1
- InChI Key： HNYDOPFRXKGAFR-OQBSXKACSA-N
- SMILES： OC(C(C(C)(C)O)O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C(=C)CC[C@H](C\3)O)/CCC[C@]12C
Computed Properties
- Exact Mass: 432.32396
- Monoisotopic Mass: 432.32396
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 31
- Rotatable Bond Count: 6
- Complexity: 721
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 5
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 2
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 4
- Topological Polar Surface Area: 80.9
Experimental Properties
- Density: 1.1
- Boiling Point: 611.1°C at 760 mmHg
- Flash Point: 260.2°C
- Refractive Index: 1.559
9,10-Secocholesta-5,7,10(19)-triene-3,23,24,25-tetrol,(3b,5Z,7E)- (9CI) Related Literature
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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