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Drospirenone
CAS: 67392-87-4 | C24H30O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
67392-87-4
Molecular Formula:
C24H30O3
Molecular Mass:
366.50 g/mol
Names and Synonyms:
Drospirenone
Spiro[17H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthrene-17,2′(5′H)-furan]-3,5′(2H)-dione, 1,3′,4′,6,7,8,9,10,11,12,13,14,15,16,20,21-hexadecahydro-10,13-dimethyl-, (2′S,6R,7R,8R,9S,10R,13S,14S,15S,16S)-
Spiro[17H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthrene-17,2′(5′H)-furan]-3,5′(2H)-dione, 1,3′,4′,6,7,8,9,10,11,12,13,14,15,16,20,21-hexadecahydro-10,13-dimethyl-, [6R-(6α,7α,8β,9α,10β,13β,14α,15α,16α,17β)]-
(2′S,6R,7R,8R,9S,10R,13S,14S,15S,16S)-1,3′,4′,6,7,8,9,10,11,12,13,14,15,16,20,21-Hexadecahydro-10,13-dimethylspiro[17H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthrene-17,2′(5′H)-furan]-3,5′(2H)-dione
1,2-Dihydrospirorenone
Drospirenone
Dihydrospirorenone
ZK 30595
3-Oxo-6β,7β:15β,16β-dimethylene-17α-pregn-4-en-21,17-carbolactone
BRN 4765500
CCRIS 6523
Drospirenona
6β,7β:15β,16β-Dimethylene-3-oxo-17α-pregn-4-ene-21,17-carbolactone
17β-Hydroxy-6β,7β:15β,16β-dimethylene-3-oxo-17α-pregn-4-ene-21-carboxylic acid γ-lactone
Identifiers:
SMILES:
C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12
InChI:
InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1
Key Properties
Melting Point
201.3 °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 | 366.50 g/mol | CAS Common Chemistry |
| 366.50100000000015 g/mol | RDKit | |
| 366.21949481999997 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(CC1)C3CC3C4C5C6CC6C7=CC(=O)CCC7(C)C5CCC42C | CAS Common Chemistry |
| InChI | InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=METQSPRSQINEEU-HXCATZOESA-N | CAS Common Chemistry |
| Melting Point | 201.3 °C | CAS Common Chemistry |
| Name | Drospirenone | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 4.305900000000004 | RDKit |
| Molar Refractivity | 99.49300000000005 | RDKit |
