Dermatin (steroid)

C24H30F2O6 — CID 3381

IUPAC12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)F)C
InChIInChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3
InChIKeyFEBLZLNTKCEFIT-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.50
Rot. Bonds2

About Dermatin (steroid)

Dermatin (steroid) (PubChem CID 3381) has the molecular formula C24H30F2O6 and a molecular weight of 452.50 g/mol. Its IUPAC name is 12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound NameDermatin (steroid)
PubChem CID3381
Molecular FormulaC24H30F2O6
Molecular Weight452.50 g/mol
Exact Mass452.20
IUPAC Name12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)F)C
InChIInChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3
InChIKeyFEBLZLNTKCEFIT-UHFFFAOYSA-N
XLogP2.50
TPSA93.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity960

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Dermatin (steroid)?
The IUPAC name of Dermatin (steroid) (CID 3381) is 12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for Dermatin (steroid)?
The canonical SMILES for Dermatin (steroid) is CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)F)C.
What is the InChIKey of Dermatin (steroid)?
The InChIKey is FEBLZLNTKCEFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3.
What are the key properties of Dermatin (steroid)?
Dermatin (steroid) has a molecular weight of 452.50 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Dermatin (steroid) is sourced from PubChem (CID 3381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).