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Molecule
Algestone Acetophenide
CAS: 24356-94-3 · C29H36O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24356-94-3
- Molecular Formula
- C29H36O4
- Molecular Mass
- 448.60 g/mol
Identifiers
CAS Registry Number
24356-94-3
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 Key
AHBKIEXBQNRDNL-FVCOMRFXSA-N
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
Names and Synonyms
- Algestone Acetophenide Synonym
- Pregn-4-ene-3,20-dione, 16,17-[[(1R)-1-phenylethylidene]bis(oxy)]-, (16α)- Synonym
- Pregn-4-ene-3,20-dione, 16α,17-dihydroxy-, cyclic acetal with acetophenone, (R)- Synonym
- Pregn-4-ene-3,20-dione, 16,17-[(1-phenylethylidene)bis(oxy)]-, [16α(R)]- Synonym
- 2H-Naphth[1′,2′:6,7]indeno[1,2-d][1,3]dioxole, pregn-4-ene-3,20-dione deriv. Synonym
- (16α)-16,17-[[(1R)-1-Phenylethylidene]bis(oxy)]pregn-4-ene-3,20-dione Synonym
- Algestone acetophenide Synonym
- Alphasone acetophenide Synonym
- P-DHP Synonym
- Deladroxone Synonym
- Droxone Synonym
- Dihydroxyprogesterone acetophenide Synonym
- ZK 9349 Synonym
- Neolutin Depositum Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.60 g/mol | CAS Common Chemistry |
| 448.6030000000004 g/mol | RDKit | |
| 448.603 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 |
| 5.7443 | RDKit | |
| Molar Refractivity | 125.25700000000008 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6552 | RDKit |
| 0.66 | chempirical lib | |
| Exact Mass | 448.26135963199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 448.60 g/mol. Edit any field — others recompute live.
