(8'S,13'S,14'S)-2'-hydroxy-5,5,13'-trimethyl-2'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-4,5,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one

C32H42O4 — CID 54253510

IUPAC(8'S,13'S,14'S)-2'-hydroxy-5,5,13'-trimethyl-2'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-4,5,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESC=C(C)c1ccc(C2(O)CC3=C4CC[C@]5(C)C(=O)CC[C@H]5[C@@H]4CCC3CC23OCC(C)(C)CO3)cc1
InChIInChI=1S/C32H42O4/c1-20(2)21-6-9-23(10-7-21)31(34)17-26-22(16-32(31)35-18-29(3,4)19-36-32)8-11-25-24(26)14-15-30(5)27(25)12-13-28(30)33/h6-7,9-10,22,25,27,34H,1,8,11-19H2,2-5H3/t22?,25-,27+,30+,31?/m1/s1
InChIKeyQYKJTXYDRQHFHY-FNXZUSDUSA-N
MW490.68 g/mol
LogP6.57
Rot. Bonds2

About (8'S,13'S,14'S)-2'-hydroxy-5,5,13'-trimethyl-2'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-4,5,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one

(8'S,13'S,14'S)-2'-hydroxy-5,5,13'-trimethyl-2'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-4,5,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one (PubChem CID 54253510) has the molecular formula C32H42O4 and a molecular weight of 490.68 g/mol. Its IUPAC name is (8'S,13'S,14'S)-2'-hydroxy-5,5,13'-trimethyl-2'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-4,5,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one.

Molecular Properties

Compound Name(8'S,13'S,14'S)-2'-hydroxy-5,5,13'-trimethyl-2'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-4,5,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
PubChem CID54253510
Molecular FormulaC32H42O4
Molecular Weight490.68 g/mol
Exact Mass490.31
IUPAC Name(8'S,13'S,14'S)-2'-hydroxy-5,5,13'-trimethyl-2'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-4,5,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESC=C(C)c1ccc(C2(O)CC3=C4CC[C@]5(C)C(=O)CC[C@H]5[C@@H]4CCC3CC23OCC(C)(C)CO3)cc1
InChIInChI=1S/C32H42O4/c1-20(2)21-6-9-23(10-7-21)31(34)17-26-22(16-32(31)35-18-29(3,4)19-36-32)8-11-25-24(26)14-15-30(5)27(25)12-13-28(30)33/h6-7,9-10,22,25,27,34H,1,8,11-19H2,2-5H3/t22?,25-,27+,30+,31?/m1/s1
InChIKeyQYKJTXYDRQHFHY-FNXZUSDUSA-N
XLogP6.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8'S,13'S,14'S)-2'-hydroxy-5,5,13'-trimethyl-2'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-4,5,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8'S,13'S,14'S)-2'-hydroxy-5,5,13'-trimethyl-2'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-4,5,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The IUPAC name of (8'S,13'S,14'S)-2'-hydroxy-5,5,13'-trimethyl-2'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-4,5,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one (CID 54253510) is (8'S,13'S,14'S)-2'-hydroxy-5,5,13'-trimethyl-2'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-4,5,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one.
What is the SMILES notation for (8'S,13'S,14'S)-2'-hydroxy-5,5,13'-trimethyl-2'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-4,5,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The canonical SMILES for (8'S,13'S,14'S)-2'-hydroxy-5,5,13'-trimethyl-2'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-4,5,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one is C=C(C)c1ccc(C2(O)CC3=C4CC[C@]5(C)C(=O)CC[C@H]5[C@@H]4CCC3CC23OCC(C)(C)CO3)cc1.
What is the InChIKey of (8'S,13'S,14'S)-2'-hydroxy-5,5,13'-trimethyl-2'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-4,5,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The InChIKey is QYKJTXYDRQHFHY-FNXZUSDUSA-N. The full InChI is InChI=1S/C32H42O4/c1-20(2)21-6-9-23(10-7-21)31(34)17-26-22(16-32(31)35-18-29(3,4)19-36-32)8-11-25-24(26)14-15-30(5)27(25)12-13-28(30)33/h6-7,9-10,22,25,27,34H,1,8,11-19H2,2-5H3/t22?,25-,27+,30+,31?/m1/s1.
What are the key properties of (8'S,13'S,14'S)-2'-hydroxy-5,5,13'-trimethyl-2'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-4,5,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
(8'S,13'S,14'S)-2'-hydroxy-5,5,13'-trimethyl-2'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-4,5,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one has a molecular weight of 490.68 g/mol, XLogP of 6.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8'S,13'S,14'S)-2'-hydroxy-5,5,13'-trimethyl-2'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-4,5,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one is sourced from PubChem (CID 54253510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).