Cas no 18000-89-0 (Pregnan-20-one,3-hydroxy-, cyclic 1,2-ethanediyl acetal, (3a,5b)- (9CI))
18000-89-0 structure
Product Name:Pregnan-20-one,3-hydroxy-, cyclic 1,2-ethanediyl acetal, (3a,5b)- (9CI)
CAS No:18000-89-0
MF:C23H38O3
MW:362.54602766037
CID:233193
PubChem ID:257627
Update Time:2025-04-19
Pregnan-20-one,3-hydroxy-, cyclic 1,2-ethanediyl acetal, (3a,5b)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Pregnan-20-one,3-hydroxy-, cyclic 1,2-ethanediyl acetal, (3a,5b)- (9CI)
- (3alpha,5beta,17beta)-17-(2-methyl-1,3-dioxolan-2-yl)androstan-3-ol
- 18000-89-0
- CHEMBL3137803
- NSC-85996
- NSC85996
-
- Inchi： 1S/C23H38O3/c1-21-10-8-16(24)14-15(21)4-5-17-18-6-7-20(23(3)25-12-13-26-23)22(18,2)11-9-19(17)21/h15-20,24H,4-14H2,1-3H3/t15-,16-,17+,18+,19+,20+,21+,22+/m1/s1
- InChI Key： OAWOATRDZLDNDV-ITZNTROMSA-N
- SMILES： O1CCOC1(C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O
Computed Properties
- Exact Mass: 362.282
- Monoisotopic Mass: 362.282
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 26
- Rotatable Bond Count: 1
- Complexity: 556
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 8
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 5.3
- Topological Polar Surface Area: 38.7?2
Experimental Properties
- Density: 1.085
- Boiling Point: 456.7°Cat760mmHg
- Flash Point: 230°C
- Refractive Index: 1.529
- PSA: 38.69000
- LogP: 4.76920
Pregnan-20-one,3-hydroxy-, cyclic 1,2-ethanediyl acetal, (3a,5b)- (9CI) Related Literature
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
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5. An amorphous lanthanum–iridium solid solution with an open structure for efficient water splitting?Wei Sun,Chenglong Ma,Xinlong Tian,Jianjun Liao,Ji Yang,Chengjun Ge,Weiwei Huang J. Mater. Chem. A, 2020,8, 12518-12525
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