[(13S,15R)-4-fluoro-13-methyl-15-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

C28H33FN2O4S — CID 129073704

IUPAC[(13S,15R)-4-fluoro-13-methyl-15-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1F)CCC1C2CC[C@]2(C)C(=O)CC(CCCC(=O)Nc3ncc(C)s3)C12
InChIInChI=1S/C28H33FN2O4S/c1-15-14-30-27(36-15)31-24(34)6-4-5-17-13-23(33)28(3)12-11-19-18-9-10-22(35-16(2)32)26(29)21(18)8-7-20(19)25(17)28/h9-10,14,17,19-20,25H,4-8,11-13H2,1-3H3,(H,30,31,34)/t17?,19?,20?,25?,28-/m1/s1
InChIKeyMXCGUQVJPBHUFV-NFFVHCBSSA-N
MW512.65 g/mol
LogP5.98
Rot. Bonds6

About [(13S,15R)-4-fluoro-13-methyl-15-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

[(13S,15R)-4-fluoro-13-methyl-15-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 129073704) has the molecular formula C28H33FN2O4S and a molecular weight of 512.65 g/mol. Its IUPAC name is [(13S,15R)-4-fluoro-13-methyl-15-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(13S,15R)-4-fluoro-13-methyl-15-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID129073704
Molecular FormulaC28H33FN2O4S
Molecular Weight512.65 g/mol
Exact Mass512.21
IUPAC Name[(13S,15R)-4-fluoro-13-methyl-15-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1F)CCC1C2CC[C@]2(C)C(=O)CC(CCCC(=O)Nc3ncc(C)s3)C12
InChIInChI=1S/C28H33FN2O4S/c1-15-14-30-27(36-15)31-24(34)6-4-5-17-13-23(33)28(3)12-11-19-18-9-10-22(35-16(2)32)26(29)21(18)8-7-20(19)25(17)28/h9-10,14,17,19-20,25H,4-8,11-13H2,1-3H3,(H,30,31,34)/t17?,19?,20?,25?,28-/m1/s1
InChIKeyMXCGUQVJPBHUFV-NFFVHCBSSA-N
XLogP5.98
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(13S,15R)-4-fluoro-13-methyl-15-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-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 [(13S,15R)-4-fluoro-13-methyl-15-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(13S,15R)-4-fluoro-13-methyl-15-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (CID 129073704) is [(13S,15R)-4-fluoro-13-methyl-15-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(13S,15R)-4-fluoro-13-methyl-15-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(13S,15R)-4-fluoro-13-methyl-15-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)Oc1ccc2c(c1F)CCC1C2CC[C@]2(C)C(=O)CC(CCCC(=O)Nc3ncc(C)s3)C12.
What is the InChIKey of [(13S,15R)-4-fluoro-13-methyl-15-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is MXCGUQVJPBHUFV-NFFVHCBSSA-N. The full InChI is InChI=1S/C28H33FN2O4S/c1-15-14-30-27(36-15)31-24(34)6-4-5-17-13-23(33)28(3)12-11-19-18-9-10-22(35-16(2)32)26(29)21(18)8-7-20(19)25(17)28/h9-10,14,17,19-20,25H,4-8,11-13H2,1-3H3,(H,30,31,34)/t17?,19?,20?,25?,28-/m1/s1.
What are the key properties of [(13S,15R)-4-fluoro-13-methyl-15-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
[(13S,15R)-4-fluoro-13-methyl-15-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 512.65 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,15R)-4-fluoro-13-methyl-15-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 129073704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).