17'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-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

C41H51ClFNO4 — CID 3396151

IUPAC17'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-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
SMILESCC1(C)C2CCC(CN3CC4(CCC5C67C=CC8(C=C6C(=O)Cc6c(F)cccc6Cl)CC(O)CCC8(C)C7CCC54C)OC3=O)C1C2
InChIInChI=1S/C41H51ClFNO4/c1-36(2)25-9-8-24(28(36)18-25)22-44-23-40(48-35(44)47)15-12-34-38(40,4)14-11-33-37(3)13-10-26(45)20-39(37)16-17-41(33,34)29(21-39)32(46)19-27-30(42)6-5-7-31(27)43/h5-7,16-17,21,24-26,28,33-34,45H,8-15,18-20,22-23H2,1-4H3
InChIKeyXVKWTGAFZZLALC-UHFFFAOYSA-N
MW676.31 g/mol
LogP8.71
Rot. Bonds5

About 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-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

17'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-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 3396151) has the molecular formula C41H51ClFNO4 and a molecular weight of 676.31 g/mol. Its IUPAC name is 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-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 Name17'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-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 CID3396151
Molecular FormulaC41H51ClFNO4
Molecular Weight676.31 g/mol
Exact Mass675.35
IUPAC Name17'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-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
SMILESCC1(C)C2CCC(CN3CC4(CCC5C67C=CC8(C=C6C(=O)Cc6c(F)cccc6Cl)CC(O)CCC8(C)C7CCC54C)OC3=O)C1C2
InChIInChI=1S/C41H51ClFNO4/c1-36(2)25-9-8-24(28(36)18-25)22-44-23-40(48-35(44)47)15-12-34-38(40,4)14-11-33-37(3)13-10-26(45)20-39(37)16-17-41(33,34)29(21-39)32(46)19-27-30(42)6-5-7-31(27)43/h5-7,16-17,21,24-26,28,33-34,45H,8-15,18-20,22-23H2,1-4H3
InChIKeyXVKWTGAFZZLALC-UHFFFAOYSA-N
XLogP8.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.31
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-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 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-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 3396151) is 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-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 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-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 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-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 CC1(C)C2CCC(CN3CC4(CCC5C67C=CC8(C=C6C(=O)Cc6c(F)cccc6Cl)CC(O)CCC8(C)C7CCC54C)OC3=O)C1C2.
What is the InChIKey of 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-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 XVKWTGAFZZLALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51ClFNO4/c1-36(2)25-9-8-24(28(36)18-25)22-44-23-40(48-35(44)47)15-12-34-38(40,4)14-11-33-37(3)13-10-26(45)20-39(37)16-17-41(33,34)29(21-39)32(46)19-27-30(42)6-5-7-31(27)43/h5-7,16-17,21,24-26,28,33-34,45H,8-15,18-20,22-23H2,1-4H3.
What are the key properties of 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-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?
17'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-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 676.31 g/mol, XLogP of 8.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-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 3396151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).