17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

C41H41F2NO4 — CID 3573741

IUPAC17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC21CN(Cc2cccc3ccccc23)C(=O)O1
InChIInChI=1S/C41H41F2NO4/c1-37-15-12-28(45)21-39(37)18-19-41(30(22-39)35(46)26-10-11-31(42)32(43)20-26)33(37)13-16-38(2)34(41)14-17-40(38)24-44(36(47)48-40)23-27-8-5-7-25-6-3-4-9-29(25)27/h3-11,18-20,22,28,33-34,45H,12-17,21,23-24H2,1-2H3
InChIKeyAJCSKTACUDWAJJ-UHFFFAOYSA-N
MW649.78 g/mol
LogP8.55
Rot. Bonds4

About 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (PubChem CID 3573741) has the molecular formula C41H41F2NO4 and a molecular weight of 649.78 g/mol. Its IUPAC name is 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one.

Molecular Properties

Compound Name17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
PubChem CID3573741
Molecular FormulaC41H41F2NO4
Molecular Weight649.78 g/mol
Exact Mass649.30
IUPAC Name17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC21CN(Cc2cccc3ccccc23)C(=O)O1
InChIInChI=1S/C41H41F2NO4/c1-37-15-12-28(45)21-39(37)18-19-41(30(22-39)35(46)26-10-11-31(42)32(43)20-26)33(37)13-16-38(2)34(41)14-17-40(38)24-44(36(47)48-40)23-27-8-5-7-25-6-3-4-9-29(25)27/h3-11,18-20,22,28,33-34,45H,12-17,21,23-24H2,1-2H3
InChIKeyAJCSKTACUDWAJJ-UHFFFAOYSA-N
XLogP8.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.78
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
The IUPAC name of 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (CID 3573741) is 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one.
What is the SMILES notation for 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
The canonical SMILES for 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC21CN(Cc2cccc3ccccc23)C(=O)O1.
What is the InChIKey of 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
The InChIKey is AJCSKTACUDWAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F2NO4/c1-37-15-12-28(45)21-39(37)18-19-41(30(22-39)35(46)26-10-11-31(42)32(43)20-26)33(37)13-16-38(2)34(41)14-17-40(38)24-44(36(47)48-40)23-27-8-5-7-25-6-3-4-9-29(25)27/h3-11,18-20,22,28,33-34,45H,12-17,21,23-24H2,1-2H3.
What are the key properties of 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one has a molecular weight of 649.78 g/mol, XLogP of 8.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is sourced from PubChem (CID 3573741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).