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

C26H30F2N2O3S — CID 59822064

IUPAC(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCc1cnc(NC(=O)CC[C@@H]2CC(F)(F)[C@@]3(C)CC[C@@H]4c5ccc(C(=O)O)cc5CC[C@H]4[C@H]23)s1
InChIInChI=1S/C26H30F2N2O3S/c1-14-13-29-24(34-14)30-21(31)8-5-17-12-26(27,28)25(2)10-9-19-18-6-4-16(23(32)33)11-15(18)3-7-20(19)22(17)25/h4,6,11,13,17,19-20,22H,3,5,7-10,12H2,1-2H3,(H,32,33)(H,29,30,31)/t17-,19-,20-,22+,25+/m1/s1
InChIKeyNLUJWNSTSSAEML-DGCAOWEBSA-N
MW488.60 g/mol
LogP6.29
Rot. Bonds5

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

(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 59822064) has the molecular formula C26H30F2N2O3S and a molecular weight of 488.60 g/mol. Its IUPAC name is (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID59822064
Molecular FormulaC26H30F2N2O3S
Molecular Weight488.60 g/mol
Exact Mass488.19
IUPAC Name(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCc1cnc(NC(=O)CC[C@@H]2CC(F)(F)[C@@]3(C)CC[C@@H]4c5ccc(C(=O)O)cc5CC[C@H]4[C@H]23)s1
InChIInChI=1S/C26H30F2N2O3S/c1-14-13-29-24(34-14)30-21(31)8-5-17-12-26(27,28)25(2)10-9-19-18-6-4-16(23(32)33)11-15(18)3-7-20(19)22(17)25/h4,6,11,13,17,19-20,22H,3,5,7-10,12H2,1-2H3,(H,32,33)(H,29,30,31)/t17-,19-,20-,22+,25+/m1/s1
InChIKeyNLUJWNSTSSAEML-DGCAOWEBSA-N
XLogP6.29
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The IUPAC name of (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylic acid (CID 59822064) is (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The canonical SMILES for (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylic acid is Cc1cnc(NC(=O)CC[C@@H]2CC(F)(F)[C@@]3(C)CC[C@@H]4c5ccc(C(=O)O)cc5CC[C@H]4[C@H]23)s1.
What is the InChIKey of (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is NLUJWNSTSSAEML-DGCAOWEBSA-N. The full InChI is InChI=1S/C26H30F2N2O3S/c1-14-13-29-24(34-14)30-21(31)8-5-17-12-26(27,28)25(2)10-9-19-18-6-4-16(23(32)33)11-15(18)3-7-20(19)22(17)25/h4,6,11,13,17,19-20,22H,3,5,7-10,12H2,1-2H3,(H,32,33)(H,29,30,31)/t17-,19-,20-,22+,25+/m1/s1.
What are the key properties of (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylic acid?
(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 488.60 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 59822064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).