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

C44H44F3NO5 — CID 3573739

IUPAC13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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)c4ccccc4-c4ccccc4)=C3)C2CCC2(C)C1CCC21CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C44H44F3NO5/c1-39-19-16-30(49)24-41(39)22-23-43(34(25-41)37(50)33-11-7-6-10-32(33)29-8-4-3-5-9-29)35(39)17-20-40(2)36(43)18-21-42(40)27-48(38(51)53-42)26-28-12-14-31(15-13-28)52-44(45,46)47/h3-15,22-23,25,30,35-36,49H,16-21,24,26-27H2,1-2H3
InChIKeyYSYCSSLOFNXGTD-UHFFFAOYSA-N
MW723.83 g/mol
LogP9.69
Rot. Bonds6

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

13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (PubChem CID 3573739) has the molecular formula C44H44F3NO5 and a molecular weight of 723.83 g/mol. Its IUPAC name is 13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 Name13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
PubChem CID3573739
Molecular FormulaC44H44F3NO5
Molecular Weight723.83 g/mol
Exact Mass723.32
IUPAC Name13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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)c4ccccc4-c4ccccc4)=C3)C2CCC2(C)C1CCC21CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C44H44F3NO5/c1-39-19-16-30(49)24-41(39)22-23-43(34(25-41)37(50)33-11-7-6-10-32(33)29-8-4-3-5-9-29)35(39)17-20-40(2)36(43)18-21-42(40)27-48(38(51)53-42)26-28-12-14-31(15-13-28)52-44(45,46)47/h3-15,22-23,25,30,35-36,49H,16-21,24,26-27H2,1-2H3
InChIKeyYSYCSSLOFNXGTD-UHFFFAOYSA-N
XLogP9.69
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.83
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (CID 3573739) is 13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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)c4ccccc4-c4ccccc4)=C3)C2CCC2(C)C1CCC21CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)O1.
What is the InChIKey of 13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 YSYCSSLOFNXGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F3NO5/c1-39-19-16-30(49)24-41(39)22-23-43(34(25-41)37(50)33-11-7-6-10-32(33)29-8-4-3-5-9-29)35(39)17-20-40(2)36(43)18-21-42(40)27-48(38(51)53-42)26-28-12-14-31(15-13-28)52-44(45,46)47/h3-15,22-23,25,30,35-36,49H,16-21,24,26-27H2,1-2H3.
What are the key properties of 13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 723.83 g/mol, XLogP of 9.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 3573739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).