Cas no 104211-73-6 (9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25-triol,24-methyl-, (1a,3b,5Z,7E,22E)- (9CI))
104211-73-6 structure
Product Name:9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25-triol,24-methyl-, (1a,3b,5Z,7E,22E)- (9CI)
CAS No:104211-73-6
MF:C29H46O3
MW:442.673749446869
CID:141276
PubChem ID:6438986
Update Time:2025-04-19
9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25-triol,24-methyl-, (1a,3b,5Z,7E,22E)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- 9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25-triol,24-methyl-, (1a,3b,5Z,7E,22E)- (9CI)
- (1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-[(E,2R)-6-hydroxy-5,5,6-trimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
- 1,25-dihydroxy-24,24-dimethyl-22-dehydrovitamin D3
- (1R,3S,5Z,7E,17alpha,22E,24xi)-24-methyl-9,10-secoergosta-5,7,10,22-tetraene-1,3,25-triol
- Doh-DM-D3
- 104211-73-6
-
- Inchi： 1S/C29H46O3/c1-19(14-16-27(3,4)28(5,6)32)24-12-13-25-21(9-8-15-29(24,25)7)10-11-22-17-23(30)18-26(31)20(22)2/h10-11,14,16,19,23-26,30-32H,2,8-9,12-13,15,17-18H2,1,3-7H3/b16-14+,21-10+,22-11-/t19-,23+,24+,25+,26-,29-/m1/s1
- InChI Key： GCSPQHJHCMOZGJ-XDTVPYGMSA-N
- SMILES： OC(C)(C)C(C)(C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2/C(=C/C=C3\C(=C)[C@@H](C[C@H](C\3)O)O)/CCC[C@]12C
Computed Properties
- Exact Mass: 442.344695
- Monoisotopic Mass: 442.344695
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 32
- Rotatable Bond Count: 5
- Complexity: 799
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 6
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 3
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 5.5
- Topological Polar Surface Area: 60.7
Experimental Properties
- Density: 1.05
- Boiling Point: 584°Cat760mmHg
- Flash Point: 242.4°C
- Refractive Index: 1.552
9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25-triol,24-methyl-, (1a,3b,5Z,7E,22E)- (9CI) Related Literature
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Jing Yu,Yu-Qi Lyu,Jiapeng Liu,Mohammed B. Effat,Junxiong Wu J. Mater. Chem. A, 2019,7, 17995-18002
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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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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