CAS
77881-13-1 Purity
95%+
77881-13-1 Purity
95%+
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Estriol 16,17-diacetate
CAS
805-26-5
Catalog Number
ACM805265
Category
Steroidal Compounds
Molecular Weight
372.45
Molecular Formula
C22H28O5
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Specification
Synonyms
ESTRIOL 16,17-DIACETATE;1,3,5[10]-ESTRATRIEN-3,16ALPHA,17BETA-TRIOL 16,17-DIACETATE;ESTRIOL 16,17-DIACETATE MM(CRM STANDARD);oestriol diacetate;1,3,5(10)-Estratrien-3,16α,17β-triol 16,17-diacetate;1,3,5(10)-Estratrien-3,16a,17b-triol 16,17-diacetate
IUPAC Name
[(8R,9S,13S,14S,16R,17R)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]acetate
Canonical SMILES
CC(=O)OC1CC2C3CCC4=C(C3CCC2(C1OC(=O)C)C)C=CC(=C4)O
InChI Key
OSRHRAOBVGHGFZ-BTOHRNCKSA-N
Boiling Point
497.4ºC at 760 mmHg
Flash Point
169ºC
Density
1.23g/cm³
Exact Mass
372.19400
Hazard Statements
Xn: Harmful;
Safety Description
S22-S36
What is the molecular formula of Estriol 16,17-diacetate?
The molecular formula of Estriol 16,17-diacetate is C22H28O5.
What is the PubChem CID of Estriol 16,17-diacetate?
The PubChem CID of Estriol 16,17-diacetate is 14016192.
What is the IUPAC name of Estriol 16,17-diacetate?
The IUPAC name of Estriol 16,17-diacetate is [(8R,9S,13S,14S,16R,17R)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate.
What is the InChI of Estriol 16,17-diacetate?
The InChI of Estriol 16,17-diacetate is InChI=1S/C22H28O5/c1-12(23)26-20-11-19-18-6-4-14-10-15(25)5-7-16(14)17(18)8-9-22(19,3)21(20)27-13(2)24/h5,7,10,17-21,25H,4,6,8-9,11H2,1-3H3/t17-,18-,19+,20-,21+,22+/m1/s1.
What is the InChIKey of Estriol 16,17-diacetate?
The InChIKey of Estriol 16,17-diacetate is OSRHRAOBVGHGFZ-BTOHRNCKSA-N.
What is the Canonical SMILES of Estriol 16,17-diacetate?
The Canonical SMILES of Estriol 16,17-diacetate is CC(=O)OC1CC2C3CCC4=C(C3CCC2(C1OC(=O)C)C)C=CC(=C4)O.
What is the molecular weight of Estriol 16,17-diacetate?
The molecular weight of Estriol 16,17-diacetate is 372.5 g/mol.
What is the XLogP3 value of Estriol 16,17-diacetate?
The XLogP3 value of Estriol 16,17-diacetate is 3.6.
What is the hydrogen bond donor count of Estriol 16,17-diacetate?
The hydrogen bond donor count of Estriol 16,17-diacetate is 1.
What is the hydrogen bond acceptor count of Estriol 16,17-diacetate?
The hydrogen bond acceptor count of Estriol 16,17-diacetate is 5.
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