1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone

C32H44O5S — CID 123533638

IUPAC1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(C2CC3(C)C(CCC3(O)CS)C3CCC4(O)CC5(CCC4=C23)OCC(C)(C)CO5)cc1
InChIInChI=1S/C32H44O5S/c1-20(33)21-5-7-22(8-6-21)24-15-29(4)25(10-13-31(29,35)19-38)23-9-12-30(34)16-32(14-11-26(30)27(23)24)36-17-28(2,3)18-37-32/h5-8,23-25,34-35,38H,9-19H2,1-4H3
InChIKeyCNLYNEUFCPSPJC-UHFFFAOYSA-N
MW540.77 g/mol
LogP5.84
Rot. Bonds3

About 1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone

1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone (PubChem CID 123533638) has the molecular formula C32H44O5S and a molecular weight of 540.77 g/mol. Its IUPAC name is 1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone
PubChem CID123533638
Molecular FormulaC32H44O5S
Molecular Weight540.77 g/mol
Exact Mass540.29
IUPAC Name1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(C2CC3(C)C(CCC3(O)CS)C3CCC4(O)CC5(CCC4=C23)OCC(C)(C)CO5)cc1
InChIInChI=1S/C32H44O5S/c1-20(33)21-5-7-22(8-6-21)24-15-29(4)25(10-13-31(29,35)19-38)23-9-12-30(34)16-32(14-11-26(30)27(23)24)36-17-28(2,3)18-37-32/h5-8,23-25,34-35,38H,9-19H2,1-4H3
InChIKeyCNLYNEUFCPSPJC-UHFFFAOYSA-N
XLogP5.84
TPSA75.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone (CID 123533638) is 1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone is CC(=O)c1ccc(C2CC3(C)C(CCC3(O)CS)C3CCC4(O)CC5(CCC4=C23)OCC(C)(C)CO5)cc1.
What is the InChIKey of 1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone?
The InChIKey is CNLYNEUFCPSPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O5S/c1-20(33)21-5-7-22(8-6-21)24-15-29(4)25(10-13-31(29,35)19-38)23-9-12-30(34)16-32(14-11-26(30)27(23)24)36-17-28(2,3)18-37-32/h5-8,23-25,34-35,38H,9-19H2,1-4H3.
What are the key properties of 1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone?
1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone has a molecular weight of 540.77 g/mol, XLogP of 5.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone is sourced from PubChem (CID 123533638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).