Beclomethasone Dipropionate

C28H37ClO7 — CID 21700

IUPAC[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=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)Cl)O)C)C)OC(=O)CC
InChIInChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
InChIKeyKUVIULQEHSCUHY-XYWKZLDCSA-N
MW521.00 g/mol
LogP3.00
Rot. Bonds8

About Beclomethasone Dipropionate

Beclomethasone Dipropionate (PubChem CID 21700) has the molecular formula C28H37ClO7 and a molecular weight of 521.00 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound NameBeclomethasone Dipropionate
PubChem CID21700
Molecular FormulaC28H37ClO7
Molecular Weight521.00 g/mol
Exact Mass520.22
IUPAC Name[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=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)Cl)O)C)C)OC(=O)CC
InChIInChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
InChIKeyKUVIULQEHSCUHY-XYWKZLDCSA-N
XLogP3.00
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity1050

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.00
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 5834
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CID 32798
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CID 21800
Flumethasone Pivalate
CID 443980
Mometasone
CID 441335
Methylprednisolone Acetate
CID 5877
Prednicarbate
CID 6714002
Hydrocortisone Acetate
CID 5744
Diflorasone Diacetate
CID 71414
Prednisolone Sodium Succinate
CID 23680518

Frequently Asked Questions

What is the IUPAC name of Beclomethasone Dipropionate?
The IUPAC name of Beclomethasone Dipropionate (CID 21700) is [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.
What is the SMILES notation for Beclomethasone Dipropionate?
The canonical SMILES for Beclomethasone Dipropionate is CCC(=O)OCC(=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)Cl)O)C)C)OC(=O)CC.
What is the InChIKey of Beclomethasone Dipropionate?
The InChIKey is KUVIULQEHSCUHY-XYWKZLDCSA-N. The full InChI is InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1.
What are the key properties of Beclomethasone Dipropionate?
Beclomethasone Dipropionate has a molecular weight of 521.00 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Beclomethasone Dipropionate is sourced from PubChem (CID 21700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).