17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

C37H41ClFNO4S — CID 3274189

IUPAC17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC21CN(CCc2cccs2)C(=O)O1
InChIInChI=1S/C37H41ClFNO4S/c1-33-12-8-23(41)20-35(33)15-16-37(26(21-35)29(42)19-25-27(38)6-3-7-28(25)39)30(33)9-13-34(2)31(37)10-14-36(34)22-40(32(43)44-36)17-11-24-5-4-18-45-24/h3-7,15-16,18,21,23,30-31,41H,8-14,17,19-20,22H2,1-2H3
InChIKeyGESITLJGGNXKIK-UHFFFAOYSA-N
MW650.26 g/mol
LogP7.95
Rot. Bonds6

About 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (PubChem CID 3274189) has the molecular formula C37H41ClFNO4S and a molecular weight of 650.26 g/mol. Its IUPAC name is 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
PubChem CID3274189
Molecular FormulaC37H41ClFNO4S
Molecular Weight650.26 g/mol
Exact Mass649.24
IUPAC Name17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC21CN(CCc2cccs2)C(=O)O1
InChIInChI=1S/C37H41ClFNO4S/c1-33-12-8-23(41)20-35(33)15-16-37(26(21-35)29(42)19-25-27(38)6-3-7-28(25)39)30(33)9-13-34(2)31(37)10-14-36(34)22-40(32(43)44-36)17-11-24-5-4-18-45-24/h3-7,15-16,18,21,23,30-31,41H,8-14,17,19-20,22H2,1-2H3
InChIKeyGESITLJGGNXKIK-UHFFFAOYSA-N
XLogP7.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.26
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (CID 3274189) is 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC21CN(CCc2cccs2)C(=O)O1.
What is the InChIKey of 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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 GESITLJGGNXKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClFNO4S/c1-33-12-8-23(41)20-35(33)15-16-37(26(21-35)29(42)19-25-27(38)6-3-7-28(25)39)30(33)9-13-34(2)31(37)10-14-36(34)22-40(32(43)44-36)17-11-24-5-4-18-45-24/h3-7,15-16,18,21,23,30-31,41H,8-14,17,19-20,22H2,1-2H3.
What are the key properties of 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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 650.26 g/mol, XLogP of 7.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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 3274189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).