Betamethasone Valerate

C27H37FO6 — CID 16533

IUPAC[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
SMILESCCCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CO
InChIInChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1
InChIKeySNHRLVCMMWUAJD-SUYDQAKGSA-N
MW476.60 g/mol
LogP3.60
Rot. Bonds7

About Betamethasone Valerate

Betamethasone Valerate (PubChem CID 16533) has the molecular formula C27H37FO6 and a molecular weight of 476.60 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate.

Molecular Properties

Compound NameBetamethasone Valerate
PubChem CID16533
Molecular FormulaC27H37FO6
Molecular Weight476.60 g/mol
Exact Mass476.26
IUPAC Name[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
SMILESCCCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CO
InChIInChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1
InChIKeySNHRLVCMMWUAJD-SUYDQAKGSA-N
XLogP3.60
TPSA101.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity957

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Dexamethasone
CID 5743
Cortisol
CID 5754
Methylprednisolone
CID 6741
Prednisolone
CID 5755
Fluoxymesterone
CID 6446
Prednisolone Acetate
CID 5834
Fluticasone
CID 5311101
Fluocinonide
CID 9642
Fluorometholone
CID 9878
Dexamethasone Sodium Phosphate
CID 16961
Clobetasol Propionate
CID 32798
Clobetasol
CID 5311051

Frequently Asked Questions

What is the IUPAC name of Betamethasone Valerate?
The IUPAC name of Betamethasone Valerate (CID 16533) is [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate.
What is the SMILES notation for Betamethasone Valerate?
The canonical SMILES for Betamethasone Valerate is CCCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CO.
What is the InChIKey of Betamethasone Valerate?
The InChIKey is SNHRLVCMMWUAJD-SUYDQAKGSA-N. The full InChI is InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1.
What are the key properties of Betamethasone Valerate?
Betamethasone Valerate has a molecular weight of 476.60 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Betamethasone Valerate is sourced from PubChem (CID 16533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).