17'-ethyl-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

C40H52O4S — CID 118312065

IUPAC17'-ethyl-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESCCC1(O)CCC2C3CCC4(O)CC5(CCC4=C3C(c3ccc(/C=C/c4ccc(SC)cc4)cc3)CC21C)OCC(C)(C)CO5
InChIInChI=1S/C40H52O4S/c1-6-39(42)21-18-33-31-17-20-38(41)24-40(43-25-36(2,3)26-44-40)22-19-34(38)35(31)32(23-37(33,39)4)29-13-9-27(10-14-29)7-8-28-11-15-30(45-5)16-12-28/h7-16,31-33,41-42H,6,17-26H2,1-5H3/b8-7+
InChIKeyRYJZKCAIELSBNE-BQYQJAHWSA-N
MW628.92 g/mol
LogP9.01
Rot. Bonds5

About 17'-ethyl-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

17'-ethyl-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (PubChem CID 118312065) has the molecular formula C40H52O4S and a molecular weight of 628.92 g/mol. Its IUPAC name is 17'-ethyl-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.

Molecular Properties

Compound Name17'-ethyl-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
PubChem CID118312065
Molecular FormulaC40H52O4S
Molecular Weight628.92 g/mol
Exact Mass628.36
IUPAC Name17'-ethyl-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESCCC1(O)CCC2C3CCC4(O)CC5(CCC4=C3C(c3ccc(/C=C/c4ccc(SC)cc4)cc3)CC21C)OCC(C)(C)CO5
InChIInChI=1S/C40H52O4S/c1-6-39(42)21-18-33-31-17-20-38(41)24-40(43-25-36(2,3)26-44-40)22-19-34(38)35(31)32(23-37(33,39)4)29-13-9-27(10-14-29)7-8-28-11-15-30(45-5)16-12-28/h7-16,31-33,41-42H,6,17-26H2,1-5H3/b8-7+
InChIKeyRYJZKCAIELSBNE-BQYQJAHWSA-N
XLogP9.01
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.92
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17'-ethyl-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17'-ethyl-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The IUPAC name of 17'-ethyl-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (CID 118312065) is 17'-ethyl-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.
What is the SMILES notation for 17'-ethyl-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The canonical SMILES for 17'-ethyl-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is CCC1(O)CCC2C3CCC4(O)CC5(CCC4=C3C(c3ccc(/C=C/c4ccc(SC)cc4)cc3)CC21C)OCC(C)(C)CO5.
What is the InChIKey of 17'-ethyl-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The InChIKey is RYJZKCAIELSBNE-BQYQJAHWSA-N. The full InChI is InChI=1S/C40H52O4S/c1-6-39(42)21-18-33-31-17-20-38(41)24-40(43-25-36(2,3)26-44-40)22-19-34(38)35(31)32(23-37(33,39)4)29-13-9-27(10-14-29)7-8-28-11-15-30(45-5)16-12-28/h7-16,31-33,41-42H,6,17-26H2,1-5H3/b8-7+.
What are the key properties of 17'-ethyl-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
17'-ethyl-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol has a molecular weight of 628.92 g/mol, XLogP of 9.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17'-ethyl-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is sourced from PubChem (CID 118312065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).