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Algestone Acetophenide
CAS: 24356-94-3 | C29H36O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24356-94-3
Molecular Formula:
C29H36O4
Molecular Mass:
448.60 g/mol
Names and Synonyms:
Algestone Acetophenide
Pregn-4-ene-3,20-dione, 16,17-[[(1R)-1-phenylethylidene]bis(oxy)]-, (16α)-
Pregn-4-ene-3,20-dione, 16α,17-dihydroxy-, cyclic acetal with acetophenone, (R)-
Pregn-4-ene-3,20-dione, 16,17-[(1-phenylethylidene)bis(oxy)]-, [16α(R)]-
2H-Naphth[1′,2′:6,7]indeno[1,2-d][1,3]dioxole, pregn-4-ene-3,20-dione deriv.
(16α)-16,17-[[(1R)-1-Phenylethylidene]bis(oxy)]pregn-4-ene-3,20-dione
Algestone acetophenide
Alphasone acetophenide
P-DHP
Deladroxone
Droxone
Dihydroxyprogesterone acetophenide
ZK 9349
Neolutin Depositum
Identifiers:
SMILES:
CC(=O)[C@@]12O[C@](C)(c3ccccc3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChI:
InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1
Key Properties
Melting Point
150.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.60 g/mol | CAS Common Chemistry |
| 448.6030000000004 g/mol | RDKit | |
| 448.26135963199994 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C(CCC4(C)C3CC5OC(OC54C(=O)C)(C=6C=CC=CC6)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AHBKIEXBQNRDNL-FVCOMRFXSA-N | CAS Common Chemistry |
| Melting Point | 150.5 °C | CAS Common Chemistry |
| Name | Algestone acetophenide | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 5.744300000000006 | RDKit |
| Molar Refractivity | 125.25700000000008 | RDKit |
