1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate

CAS

52057-95-1

Catalog Number

ACM52057951

Category

Steroidal Compounds

Molecular Weight

388.45

Molecular Formula

C₂₂H₂₈O₆

MSDS COA Spec Sheet

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Specification

Synonyms

1,3,5(10)-ESTRATRIEN-3,11-ALPHA, 17-BETA-TRIOL 11-HEMISUCCINATE;11-ALPHA-HYDROXY 17-BETA-ESTRADIOL HEMISUCCINATE

IUPAC Name

4-[[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoicacid

Canonical SMILES

CC12CC(C3C(C1CCC2O)CCC4=C3C=CC(=C4)O)OC(=O)CCC(=O)O

InChI Key

CHPLMTYIDCCTHX-LLGGUXEOSA-N

Exact Mass

388.18900

What is the molecular formula of 1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate?

The molecular formula of 1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate is C22H28O6.

What is the molecular weight of 1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate?

The molecular weight of 1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate is 388.5 g/mol.

What is the IUPAC name of 1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate?

The IUPAC name of 1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate is 4-[[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid.

What is the InChI of 1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate?

The InChI of 1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate is InChI=1S/C22H28O6/.
c1-22-11-17(28-20(27)9-8-19(25)26)21-14-5-3-13(23)10-12(14)2-4-15(21)16(22)6-7-18(22)24 /
h3,5,10,15-18,21,23-24H,2,4,6-9,11H2,1H3,(H,25,26)/t15-,16-,17+,18-,21+,22-/m0/s1.

What is the InChIKey of 1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate?

The InChIKey of 1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate is CHPLMTYIDCCTHX-LLGGUXEOSA-N.

What is the canonical SMILES of 1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate?

The canonical SMILES of 1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate is CC12CC(C3C(C1CCC2O)CCC4=C3C=CC(=C4)O)OC(=O)CCC(=O)O.

How many hydrogen bond donor counts does 1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate have?

1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate has 3 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does 1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate have?

1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate has 6 hydrogen bond acceptor counts.

How many rotatable bond counts does 1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate have?

1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate has 5 rotatable bond counts.

What is the topological polar surface area of 1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate?

The topological polar surface area of 1,3,5(10)-Estratrien-3,11-alpha,17-beta-triol 11-hemisuccinate is 104Å².