13'-hydroxy-6',10'-dimethyl-3-propyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

C34H40F3NO4 — CID 3444811

IUPAC13'-hydroxy-6',10'-dimethyl-3-propyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
SMILESCCCN1CC2(CCC3c4ccc(cc4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC(C)=CCCC32C)OC1=O
InChIInChI=1S/C34H40F3NO4/c1-4-17-38-21-33(42-31(38)41)16-14-29-27-13-11-23(18-26(39)12-10-22(2)7-6-15-32(29,33)3)19-28(27)30(40)24-8-5-9-25(20-24)34(35,36)37/h5,7-9,11,13,19-20,26,29,39H,4,6,10,12,14-18,21H2,1-3H3
InChIKeyDYCVLROFBHMAHB-UHFFFAOYSA-N
MW583.69 g/mol
LogP7.84
Rot. Bonds4

About 13'-hydroxy-6',10'-dimethyl-3-propyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

13'-hydroxy-6',10'-dimethyl-3-propyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (PubChem CID 3444811) has the molecular formula C34H40F3NO4 and a molecular weight of 583.69 g/mol. Its IUPAC name is 13'-hydroxy-6',10'-dimethyl-3-propyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.

Molecular Properties

Compound Name13'-hydroxy-6',10'-dimethyl-3-propyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
PubChem CID3444811
Molecular FormulaC34H40F3NO4
Molecular Weight583.69 g/mol
Exact Mass583.29
IUPAC Name13'-hydroxy-6',10'-dimethyl-3-propyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
SMILESCCCN1CC2(CCC3c4ccc(cc4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC(C)=CCCC32C)OC1=O
InChIInChI=1S/C34H40F3NO4/c1-4-17-38-21-33(42-31(38)41)16-14-29-27-13-11-23(18-26(39)12-10-22(2)7-6-15-32(29,33)3)19-28(27)30(40)24-8-5-9-25(20-24)34(35,36)37/h5,7-9,11,13,19-20,26,29,39H,4,6,10,12,14-18,21H2,1-3H3
InChIKeyDYCVLROFBHMAHB-UHFFFAOYSA-N
XLogP7.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13'-hydroxy-6',10'-dimethyl-3-propyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13'-hydroxy-6',10'-dimethyl-3-propyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
The IUPAC name of 13'-hydroxy-6',10'-dimethyl-3-propyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (CID 3444811) is 13'-hydroxy-6',10'-dimethyl-3-propyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.
What is the SMILES notation for 13'-hydroxy-6',10'-dimethyl-3-propyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
The canonical SMILES for 13'-hydroxy-6',10'-dimethyl-3-propyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is CCCN1CC2(CCC3c4ccc(cc4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC(C)=CCCC32C)OC1=O.
What is the InChIKey of 13'-hydroxy-6',10'-dimethyl-3-propyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
The InChIKey is DYCVLROFBHMAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3NO4/c1-4-17-38-21-33(42-31(38)41)16-14-29-27-13-11-23(18-26(39)12-10-22(2)7-6-15-32(29,33)3)19-28(27)30(40)24-8-5-9-25(20-24)34(35,36)37/h5,7-9,11,13,19-20,26,29,39H,4,6,10,12,14-18,21H2,1-3H3.
What are the key properties of 13'-hydroxy-6',10'-dimethyl-3-propyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
13'-hydroxy-6',10'-dimethyl-3-propyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one has a molecular weight of 583.69 g/mol, XLogP of 7.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13'-hydroxy-6',10'-dimethyl-3-propyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is sourced from PubChem (CID 3444811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).