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

C38H41ClFNO4 — CID 3598151

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

3-benzyl-17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (PubChem CID 3598151) has the molecular formula C38H41ClFNO4 and a molecular weight of 630.20 g/mol. Its IUPAC name is 3-benzyl-17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one.

Molecular Properties

• Compound Name: 3-benzyl-17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
• PubChem CID: 3598151
• Molecular Formula: C38H41ClFNO4
• Molecular Weight: 630.20 g/mol
• Exact Mass: 629.27
• IUPAC Name: 3-benzyl-17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC21CN(Cc2ccccc2)C(=O)O1
• InChI: InChI=1S/C38H41ClFNO4/c1-34-14-11-25(42)20-36(34)17-18-38(27(21-36)30(43)19-26-28(39)9-6-10-29(26)40)31(34)12-15-35(2)32(38)13-16-37(35)23-41(33(44)45-37)22-24-7-4-3-5-8-24/h3-10,17-18,21,25,31-32,42H,11-16,19-20,22-23H2,1-2H3
• InChIKey: LDMXVCJDARPVTL-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.20
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
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 3-benzyl-17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethylspiro[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 3-benzyl-17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (CID 3598151) is 3-benzyl-17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethylspiro[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 3-benzyl-17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethylspiro[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 3-benzyl-17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethylspiro[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(Cc2ccccc2)C(=O)O1.

What is the InChIKey of 3-benzyl-17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

The InChIKey is LDMXVCJDARPVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClFNO4/c1-34-14-11-25(42)20-36(34)17-18-38(27(21-36)30(43)19-26-28(39)9-6-10-29(26)40)31(34)12-15-35(2)32(38)13-16-37(35)23-41(33(44)45-37)22-24-7-4-3-5-8-24/h3-10,17-18,21,25,31-32,42H,11-16,19-20,22-23H2,1-2H3.

What are the key properties of 3-benzyl-17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

3-benzyl-17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethylspiro[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 630.20 g/mol, XLogP of 7.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethylspiro[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 3598151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).