2-[(13S,15R)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetate

C27H30FN2O4S- — CID 90468472

IUPAC2-[(13S,15R)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetate
SMILESCc1cnc(NC(=O)CCC2CC(=O)[C@@]3(C)CCC4c5cc(F)c(CC(=O)[O-])cc5CCC4C23)s1
InChIInChI=1S/C27H31FN2O4S/c1-14-13-29-26(35-14)30-23(32)6-4-16-10-22(31)27(2)8-7-18-19(25(16)27)5-3-15-9-17(11-24(33)34)21(28)12-20(15)18/h9,12-13,16,18-19,25H,3-8,10-11H2,1-2H3,(H,33,34)(H,29,30,32)/p-1/t16?,18?,19?,25?,27-/m1/s1
InChIKeyQUBILIQDZOTNLV-RGFFFHTASA-M
MW497.61 g/mol
LogP3.95
Rot. Bonds6

About 2-[(13S,15R)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetate

2-[(13S,15R)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetate (PubChem CID 90468472) has the molecular formula C27H30FN2O4S- and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-[(13S,15R)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetate.

Molecular Properties

Compound Name2-[(13S,15R)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetate
PubChem CID90468472
Molecular FormulaC27H30FN2O4S-
Molecular Weight497.61 g/mol
Exact Mass497.19
IUPAC Name2-[(13S,15R)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetate
SMILESCc1cnc(NC(=O)CCC2CC(=O)[C@@]3(C)CCC4c5cc(F)c(CC(=O)[O-])cc5CCC4C23)s1
InChIInChI=1S/C27H31FN2O4S/c1-14-13-29-26(35-14)30-23(32)6-4-16-10-22(31)27(2)8-7-18-19(25(16)27)5-3-15-9-17(11-24(33)34)21(28)12-20(15)18/h9,12-13,16,18-19,25H,3-8,10-11H2,1-2H3,(H,33,34)(H,29,30,32)/p-1/t16?,18?,19?,25?,27-/m1/s1
InChIKeyQUBILIQDZOTNLV-RGFFFHTASA-M
XLogP3.95
TPSA99.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(13S,15R)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(13S,15R)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetate?
The IUPAC name of 2-[(13S,15R)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetate (CID 90468472) is 2-[(13S,15R)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetate.
What is the SMILES notation for 2-[(13S,15R)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetate?
The canonical SMILES for 2-[(13S,15R)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetate is Cc1cnc(NC(=O)CCC2CC(=O)[C@@]3(C)CCC4c5cc(F)c(CC(=O)[O-])cc5CCC4C23)s1.
What is the InChIKey of 2-[(13S,15R)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetate?
The InChIKey is QUBILIQDZOTNLV-RGFFFHTASA-M. The full InChI is InChI=1S/C27H31FN2O4S/c1-14-13-29-26(35-14)30-23(32)6-4-16-10-22(31)27(2)8-7-18-19(25(16)27)5-3-15-9-17(11-24(33)34)21(28)12-20(15)18/h9,12-13,16,18-19,25H,3-8,10-11H2,1-2H3,(H,33,34)(H,29,30,32)/p-1/t16?,18?,19?,25?,27-/m1/s1.
What are the key properties of 2-[(13S,15R)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetate?
2-[(13S,15R)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetate has a molecular weight of 497.61 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13S,15R)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetate is sourced from PubChem (CID 90468472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).