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

C33H46O4 — CID 118312070

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

(11'R,17'S)-5,5,13',17'-tetramethyl-11'-(3-prop-1-en-2-ylphenyl)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 118312070) has the molecular formula C33H46O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is (11'R,17'S)-5,5,13',17'-tetramethyl-11'-(3-prop-1-en-2-ylphenyl)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 Name: (11'R,17'S)-5,5,13',17'-tetramethyl-11'-(3-prop-1-en-2-ylphenyl)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: 118312070
• Molecular Formula: C33H46O4
• Molecular Weight: 506.73 g/mol
• Exact Mass: 506.34
• IUPAC Name: (11'R,17'S)-5,5,13',17'-tetramethyl-11'-(3-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
• SMILES: C=C(C)c1cccc([C@H]2CC3(C)C(CC[C@]3(C)O)C3CCC4(O)CC5(CCC4=C32)OCC(C)(C)CO5)c1
• InChI: InChI=1S/C33H46O4/c1-21(2)22-8-7-9-23(16-22)25-17-30(5)26(11-13-31(30,6)34)24-10-14-32(35)18-33(15-12-27(32)28(24)25)36-19-29(3,4)20-37-33/h7-9,16,24-26,34-35H,1,10-15,17-20H2,2-6H3/t24?,25-,26?,30?,31+,32?/m1/s1
• InChIKey: SEXFQVHJTGQFNM-BWBMHECSSA-N
• XLogP: 6.77
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.73
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11'R,17'S)-5,5,13',17'-tetramethyl-11'-(3-prop-1-en-2-ylphenyl)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 (11'R,17'S)-5,5,13',17'-tetramethyl-11'-(3-prop-1-en-2-ylphenyl)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 118312070) is (11'R,17'S)-5,5,13',17'-tetramethyl-11'-(3-prop-1-en-2-ylphenyl)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 (11'R,17'S)-5,5,13',17'-tetramethyl-11'-(3-prop-1-en-2-ylphenyl)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 (11'R,17'S)-5,5,13',17'-tetramethyl-11'-(3-prop-1-en-2-ylphenyl)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 C=C(C)c1cccc([C@H]2CC3(C)C(CC[C@]3(C)O)C3CCC4(O)CC5(CCC4=C32)OCC(C)(C)CO5)c1.

What is the InChIKey of (11'R,17'S)-5,5,13',17'-tetramethyl-11'-(3-prop-1-en-2-ylphenyl)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 SEXFQVHJTGQFNM-BWBMHECSSA-N. The full InChI is InChI=1S/C33H46O4/c1-21(2)22-8-7-9-23(16-22)25-17-30(5)26(11-13-31(30,6)34)24-10-14-32(35)18-33(15-12-27(32)28(24)25)36-19-29(3,4)20-37-33/h7-9,16,24-26,34-35H,1,10-15,17-20H2,2-6H3/t24?,25-,26?,30?,31+,32?/m1/s1.

What are the key properties of (11'R,17'S)-5,5,13',17'-tetramethyl-11'-(3-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?

(11'R,17'S)-5,5,13',17'-tetramethyl-11'-(3-prop-1-en-2-ylphenyl)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 506.73 g/mol, XLogP of 6.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11'R,17'S)-5,5,13',17'-tetramethyl-11'-(3-prop-1-en-2-ylphenyl)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 118312070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).