2-[(13S,15R)-4-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]acetic acid

C27H31FN2O4S — CID 90468474

IUPAC2-[(13S,15R)-4-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]acetic acid
SMILESCc1cnc(NC(=O)CCC2CC(=O)[C@@]3(C)CCC4c5ccc(CC(=O)O)c(F)c5CCC4C23)s1
InChIInChI=1S/C27H31FN2O4S/c1-14-13-29-26(35-14)30-22(32)8-4-15-11-21(31)27(2)10-9-18-17-5-3-16(12-23(33)34)25(28)20(17)7-6-19(18)24(15)27/h3,5,13,15,18-19,24H,4,6-12H2,1-2H3,(H,33,34)(H,29,30,32)/t15?,18?,19?,24?,27-/m1/s1
InChIKeyTXRCXFQEDHENKI-UGRYGWKMSA-N
MW498.62 g/mol
LogP5.29
Rot. Bonds6

About 2-[(13S,15R)-4-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]acetic acid

2-[(13S,15R)-4-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]acetic acid (PubChem CID 90468474) has the molecular formula C27H31FN2O4S and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-[(13S,15R)-4-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]acetic acid.

Molecular Properties

Compound Name2-[(13S,15R)-4-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]acetic acid
PubChem CID90468474
Molecular FormulaC27H31FN2O4S
Molecular Weight498.62 g/mol
Exact Mass498.20
IUPAC Name2-[(13S,15R)-4-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]acetic acid
SMILESCc1cnc(NC(=O)CCC2CC(=O)[C@@]3(C)CCC4c5ccc(CC(=O)O)c(F)c5CCC4C23)s1
InChIInChI=1S/C27H31FN2O4S/c1-14-13-29-26(35-14)30-22(32)8-4-15-11-21(31)27(2)10-9-18-17-5-3-16(12-23(33)34)25(28)20(17)7-6-19(18)24(15)27/h3,5,13,15,18-19,24H,4,6-12H2,1-2H3,(H,33,34)(H,29,30,32)/t15?,18?,19?,24?,27-/m1/s1
InChIKeyTXRCXFQEDHENKI-UGRYGWKMSA-N
XLogP5.29
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(13S,15R)-4-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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(13S,15R)-4-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]acetic acid?
The IUPAC name of 2-[(13S,15R)-4-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]acetic acid (CID 90468474) is 2-[(13S,15R)-4-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]acetic acid.
What is the SMILES notation for 2-[(13S,15R)-4-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]acetic acid?
The canonical SMILES for 2-[(13S,15R)-4-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]acetic acid is Cc1cnc(NC(=O)CCC2CC(=O)[C@@]3(C)CCC4c5ccc(CC(=O)O)c(F)c5CCC4C23)s1.
What is the InChIKey of 2-[(13S,15R)-4-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]acetic acid?
The InChIKey is TXRCXFQEDHENKI-UGRYGWKMSA-N. The full InChI is InChI=1S/C27H31FN2O4S/c1-14-13-29-26(35-14)30-22(32)8-4-15-11-21(31)27(2)10-9-18-17-5-3-16(12-23(33)34)25(28)20(17)7-6-19(18)24(15)27/h3,5,13,15,18-19,24H,4,6-12H2,1-2H3,(H,33,34)(H,29,30,32)/t15?,18?,19?,24?,27-/m1/s1.
What are the key properties of 2-[(13S,15R)-4-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]acetic acid?
2-[(13S,15R)-4-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]acetic acid has a molecular weight of 498.62 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13S,15R)-4-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]acetic acid is sourced from PubChem (CID 90468474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).