Cas no 104202-96-2 (Estra-1,3,5(10)-triene-3,16,17-triol,3,17-dihexanoate, (16a,17b)- (9CI))
104202-96-2 structure
Product Name:Estra-1,3,5(10)-triene-3,16,17-triol,3,17-dihexanoate, (16a,17b)- (9CI)
CAS No:104202-96-2
MF:C30H44O5
MW:484.667369842529
CID:210875
PubChem ID:128509
Update Time:2025-04-19
Estra-1,3,5(10)-triene-3,16,17-triol,3,17-dihexanoate, (16a,17b)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Estra-1,3,5(10)-triene-3,16,17-triol,3,17-dihexanoate, (16a,17b)- (9CI)
- Estriol 3,17-dihexanoate
- (16alpha,17beta)-16-hydroxyestra-1,3,5(10)-triene-3,17-diyl dihexanoate
- E3-Hex
- [(8R,9S,13S,14S,16R,17R)-3-hexanoyloxy-16-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexanoate
- AKOS040736409
- J2K5XW8K72
- 104202-96-2
- DTXSID90908869
- UNII-J2K5XW8K72
- estriol dihexanoate
- ESTRIOL 3,17.BETA.-DIHEXANOATE
- SCHEMBL4254922
- ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL, 3,17-DIHEXANOATE, (16.ALPHA.,17.BETA.)-
-
- Inchi： 1S/C30H44O5/c1-4-6-8-10-27(32)34-21-13-15-22-20(18-21)12-14-24-23(22)16-17-30(3)25(24)19-26(31)29(30)35-28(33)11-9-7-5-2/h13,15,18,23-26,29,31H,4-12,14,16-17,19H2,1-3H3/t23-,24-,25+,26-,29+,30+/m1/s1
- InChI Key： ZOVABFBGAYSQTL-AECPDVIXSA-N
- SMILES： O(C(CCCCC)=O)[C@H]1[C@@H](C[C@H]2[C@@H]3CCC4C=C(C=CC=4[C@H]3CC[C@@]21C)OC(CCCCC)=O)O
Computed Properties
- Exact Mass: 484.31902
- Monoisotopic Mass: 484.31887450g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 35
- Rotatable Bond Count: 12
- Complexity: 722
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 6
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 7
- Topological Polar Surface Area: 72.8?2
Experimental Properties
- Color/Form: Powder
- PSA: 72.83
Estra-1,3,5(10)-triene-3,16,17-triol,3,17-dihexanoate, (16a,17b)- (9CI) Related Literature
-
Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
-
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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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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