3-Acetyloxypregn-16-en-20-one

CAS

1169-20-6

Catalog Number

ACM1169206

Category

Steroidal Compounds

Molecular Weight

358.5

Molecular Formula

C₂₃H₃₄O₃

MSDS COA Spec Sheet

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Specification

Synonyms

3-hydroxy-16-pregnene-20-one-3-acetate;(17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate;(3b,5b)-3-(Acetyloxy)pregn-16-en-20-one;3-Acetyloxypregn-16-en-20-one

IUPAC Name

(17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)acetate

Canonical SMILES

CC(=O)C1=CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C

InChI Key

YFMSIVMSEGIVCP-UHFFFAOYSA-N

Boiling Point

454.7ºC at 760mmHg

Flash Point

195.1ºC

Density

1.09g/cm³

EC Number

220-004-8

Exact Mass

358.25100

What is the molecular formula of 3-Acetyloxypregn-16-en-20-one?

The molecular formula is C23H34O3.

What is the IUPAC Name of 3-Acetyloxypregn-16-en-20-one?

The IUPAC Name is [(3S,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the molecular weight of 3-Acetyloxypregn-16-en-20-one?

The molecular weight is 358.5 g/mol.

What is the InChI of 3-Acetyloxypregn-16-en-20-one?

The InChI is InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h7,16-18,20-21H,5-6,8-13H2,1-4H3/t16-,17-,18-,20-,21-,22-,23+/m0/s1.

What is the InChIKey of 3-Acetyloxypregn-16-en-20-one?

The InChIKey is YFMSIVMSEGIVCP-HTVUKHQJSA-N.

What is the Canonical SMILES of 3-Acetyloxypregn-16-en-20-one?

The Canonical SMILES is CC(=O)C1=CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C).

What is the Isomeric SMILES of 3-Acetyloxypregn-16-en-20-one?

The Isomeric SMILES is CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C).

What is the XLogP3-AA value of 3-Acetyloxypregn-16-en-20-one?

The XLogP3-AA value is 5.3.

How many hydrogen bond donor counts does 3-Acetyloxypregn-16-en-20-one have?

It has 0 hydrogen bond donor count.

How many rotatable bond counts does 3-Acetyloxypregn-16-en-20-one have?

It has 3 rotatable bond counts.