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

C32H40F5NO4 — CID 88849677

IUPAC(11'R,13'S,17'S)-11'-(4-methanimidoylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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[H]/N=C/c1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1
InChIInChI=1S/C32H40F5NO4/c1-26(2)17-41-29(42-18-26)12-9-24-25-21(8-11-28(24,39)16-29)23-10-13-30(40,31(33,34)32(35,36)37)27(23,3)14-22(25)20-6-4-19(15-38)5-7-20/h4-7,15,21-23,38-40H,8-14,16-18H2,1-3H3/b38-15+/t21?,22-,23?,27+,28?,30+/m1/s1
InChIKeyHUSMEZWVDRQSQJ-RRRYAGLNSA-N
MW597.67 g/mol
LogP6.91
Rot. Bonds3

About (11'R,13'S,17'S)-11'-(4-methanimidoylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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,13'S,17'S)-11'-(4-methanimidoylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 88849677) has the molecular formula C32H40F5NO4 and a molecular weight of 597.67 g/mol. Its IUPAC name is (11'R,13'S,17'S)-11'-(4-methanimidoylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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,13'S,17'S)-11'-(4-methanimidoylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 CID88849677
Molecular FormulaC32H40F5NO4
Molecular Weight597.67 g/mol
Exact Mass597.29
IUPAC Name(11'R,13'S,17'S)-11'-(4-methanimidoylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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[H]/N=C/c1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1
InChIInChI=1S/C32H40F5NO4/c1-26(2)17-41-29(42-18-26)12-9-24-25-21(8-11-28(24,39)16-29)23-10-13-30(40,31(33,34)32(35,36)37)27(23,3)14-22(25)20-6-4-19(15-38)5-7-20/h4-7,15,21-23,38-40H,8-14,16-18H2,1-3H3/b38-15+/t21?,22-,23?,27+,28?,30+/m1/s1
InChIKeyHUSMEZWVDRQSQJ-RRRYAGLNSA-N
XLogP6.91
TPSA82.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (11'R,13'S,17'S)-11'-(4-methanimidoylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 (11'R,13'S,17'S)-11'-(4-methanimidoylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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,13'S,17'S)-11'-(4-methanimidoylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 88849677) is (11'R,13'S,17'S)-11'-(4-methanimidoylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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,13'S,17'S)-11'-(4-methanimidoylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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,13'S,17'S)-11'-(4-methanimidoylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 [H]/N=C/c1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1.
What is the InChIKey of (11'R,13'S,17'S)-11'-(4-methanimidoylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 HUSMEZWVDRQSQJ-RRRYAGLNSA-N. The full InChI is InChI=1S/C32H40F5NO4/c1-26(2)17-41-29(42-18-26)12-9-24-25-21(8-11-28(24,39)16-29)23-10-13-30(40,31(33,34)32(35,36)37)27(23,3)14-22(25)20-6-4-19(15-38)5-7-20/h4-7,15,21-23,38-40H,8-14,16-18H2,1-3H3/b38-15+/t21?,22-,23?,27+,28?,30+/m1/s1.
What are the key properties of (11'R,13'S,17'S)-11'-(4-methanimidoylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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,13'S,17'S)-11'-(4-methanimidoylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 597.67 g/mol, XLogP of 6.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11'R,13'S,17'S)-11'-(4-methanimidoylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 88849677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).