N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide

C34H45ClFNO5S — CID 3638303

IUPACN-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide
SMILESCCCN(CC1(O)CCC2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC(C)=CCCC21C)S(C)(=O)=O
InChIInChI=1S/C34H45ClFNO5S/c1-5-18-37(43(4,41)42)22-34(40)17-15-29-26-14-12-24(19-25(38)13-11-23(2)8-7-16-33(29,34)3)20-27(26)32(39)21-28-30(35)9-6-10-31(28)36/h6,8-10,12,14,20,25,29,38,40H,5,7,11,13,15-19,21-22H2,1-4H3
InChIKeyXTHIUUCAKQXMSF-UHFFFAOYSA-N
MW634.25 g/mol
LogP6.61
Rot. Bonds8

About N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide

N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide (PubChem CID 3638303) has the molecular formula C34H45ClFNO5S and a molecular weight of 634.25 g/mol. Its IUPAC name is N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide.

Molecular Properties

Compound NameN-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide
PubChem CID3638303
Molecular FormulaC34H45ClFNO5S
Molecular Weight634.25 g/mol
Exact Mass633.27
IUPAC NameN-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide
SMILESCCCN(CC1(O)CCC2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC(C)=CCCC21C)S(C)(=O)=O
InChIInChI=1S/C34H45ClFNO5S/c1-5-18-37(43(4,41)42)22-34(40)17-15-29-26-14-12-24(19-25(38)13-11-23(2)8-7-16-33(29,34)3)20-27(26)32(39)21-28-30(35)9-6-10-31(28)36/h6,8-10,12,14,20,25,29,38,40H,5,7,11,13,15-19,21-22H2,1-4H3
InChIKeyXTHIUUCAKQXMSF-UHFFFAOYSA-N
XLogP6.61
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.25
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide?
The IUPAC name of N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide (CID 3638303) is N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide.
What is the SMILES notation for N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide?
The canonical SMILES for N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide is CCCN(CC1(O)CCC2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC(C)=CCCC21C)S(C)(=O)=O.
What is the InChIKey of N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide?
The InChIKey is XTHIUUCAKQXMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClFNO5S/c1-5-18-37(43(4,41)42)22-34(40)17-15-29-26-14-12-24(19-25(38)13-11-23(2)8-7-16-33(29,34)3)20-27(26)32(39)21-28-30(35)9-6-10-31(28)36/h6,8-10,12,14,20,25,29,38,40H,5,7,11,13,15-19,21-22H2,1-4H3.
What are the key properties of N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide?
N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide has a molecular weight of 634.25 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide is sourced from PubChem (CID 3638303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).