Cas no 98830-20-7 (9,10-Secoergosta-5,7,22-triene-3,25-diol,(3b,5E,7E,10a,22E)- (9CI))
98830-20-7 structure
Product Name:9,10-Secoergosta-5,7,22-triene-3,25-diol,(3b,5E,7E,10a,22E)- (9CI)
CAS No:98830-20-7
MF:C28H46O2
MW:414.663649082184
CID:804784
PubChem ID:6438813
Update Time:2025-04-19
9,10-Secoergosta-5,7,22-triene-3,25-diol,(3b,5E,7E,10a,22E)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 9,10-Secoergosta-5,7,22-triene-3,25-diol,(3b,5E,7E,10a,22E)- (9CI)
- (1S,3E,4S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol
- 25-hydroxydihydrotachysterol(2)
- 9,10-Secoergosta-5,7,22-triene-3,25-diol, (3beta,5E,7E,10alpha,22E)-
- 25-Dht(2)
- 98830-20-7
- (3beta,5E,7E,10alpha,22E)-9,10-Secoergosta-5,7,22-triene-3,25-diol
-
- Inchi： 1S/C28H46O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,19-21,24-26,29-30H,7-8,10,14-18H2,1-6H3/b11-9+,22-12+,23-13+/t19-,20+,21-,24-,25+,26-,28+/m0/s1
- InChI Key： CJYKTRYRFPHSGB-NSPQWHJASA-N
- SMILES： OC(C)(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@H](CC[C@@H]\3C)O)/CCC[C@]12C
Computed Properties
- Exact Mass: 414.349780706g/mol
- Monoisotopic Mass: 414.349780706g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 30
- Rotatable Bond Count: 5
- Complexity: 685
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 7
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 3
- Undefined Bond Stereocenter Count: 0
- XLogP3: 6.3
- Topological Polar Surface Area: 40.5?2
9,10-Secoergosta-5,7,22-triene-3,25-diol,(3b,5E,7E,10a,22E)- (9CI) Related Literature
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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Zhizhen Lai,Mo Zhang,Jinyu Zhou,Tianjing Chen,Dan Li,Xuejing Shen,Jia Liu,Jiang Zhou,Zhili Li Analyst, 2021,146, 4261-4267
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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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