Desogestrel

C22H30O — CID 40973

IUPAC(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34
InChIInChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1
InChIKeyRPLCPCMSCLEKRS-BPIQYHPVSA-N
MW310.50 g/mol
LogP4.90
Rot. Bonds2

About Desogestrel

Desogestrel (PubChem CID 40973) has the molecular formula C22H30O and a molecular weight of 310.50 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound NameDesogestrel
PubChem CID40973
Molecular FormulaC22H30O
Molecular Weight310.50 g/mol
Exact Mass310.23
IUPAC Name(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34
InChIInChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1
InChIKeyRPLCPCMSCLEKRS-BPIQYHPVSA-N
XLogP4.90
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity605

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Norethindrone
CID 6230
Levonorgestrel
CID 13109
Ethylestrenol
CID 13765
Norgestrel
CID 16051930
Lynestrenol
CID 5857
Methandrostenolone
CID 6300
Etonogestrel
CID 6917715
Ovrette
CID 4542
Ethynodiol
CID 14687
(10R,13S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5702096
(8R,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124079495
Allylestrenol
CID 235905

Frequently Asked Questions

What is the IUPAC name of Desogestrel?
The IUPAC name of Desogestrel (CID 40973) is (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for Desogestrel?
The canonical SMILES for Desogestrel is CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34.
What is the InChIKey of Desogestrel?
The InChIKey is RPLCPCMSCLEKRS-BPIQYHPVSA-N. The full InChI is InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1.
What are the key properties of Desogestrel?
Desogestrel has a molecular weight of 310.50 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Desogestrel is sourced from PubChem (CID 40973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).