Cas no 65423-37-2 (Pregnane-3,20-diol,3-(hydrogen sulfate), (3b,5a,20S)- (9CI))
65423-37-2 structure
Product Name:Pregnane-3,20-diol,3-(hydrogen sulfate), (3b,5a,20S)- (9CI)
CAS No:65423-37-2
MF:C21H36O5S
MW:400.572546005249
CID:504483
PubChem ID:194213
Update Time:2025-04-19
Pregnane-3,20-diol,3-(hydrogen sulfate), (3b,5a,20S)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Pregnane-3,20-diol,3-(hydrogen sulfate), (3b,5a,20S)- (9CI)
- pregnane-3,20-diol 3-sulfate
- 5alpha-Pregnane-3beta,20alpha-diol 3-sulphate
- SCHEMBL2392478
- 65423-37-2
- P-3,20-DS
- [(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
- DTXSID60984039
- 20-Hydroxypregnan-3-yl hydrogen sulfate
- 5alpha-Pregnane-3beta,20alpha-diol 3-sulfate
- Pregnane-3,20-diol, 3-(hydrogen sulfate), (3beta,5alpha,20S)-
-
- Inchi： 1S/C21H36O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22H,4-12H2,1-3H3,(H,23,24,25)/t13-,14-,15-,16-,17+,18-,19-,20-,21+/m0/s1
- InChI Key： ZIVKBPVUJZDVBI-ZVPCKFNKSA-N
- SMILES： S(=O)(=O)(O)O[C@H]1CC[C@@]2(C)[C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)O)CC[C@@H]12
Computed Properties
- Exact Mass: 400.22834542g/mol
- Monoisotopic Mass: 400.22834542g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 27
- Rotatable Bond Count: 3
- Complexity: 673
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 9
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.8
- Topological Polar Surface Area: 92.2?2
Pregnane-3,20-diol,3-(hydrogen sulfate), (3b,5a,20S)- (9CI) Related Literature
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1. An integrated microfluidic 3D tumor system for parallel and high-throughput chemotherapy evaluation?Dan Liu,Rui Hu,Zhongchao Huang,Meilin Sun,Kai Han Analyst, 2020,145, 6447-6455
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Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
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Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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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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