(8R,9S,13S,14S,15R)-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]phenanthrene-3-carboxylic acid

C26H30N2O4S — CID 59822071

IUPAC(8R,9S,13S,14S,15R)-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]phenanthrene-3-carboxylic acid
SMILESCc1cnc(NC(=O)CC[C@@H]2CC(=O)[C@@]3(C)CC[C@@H]4c5ccc(C(=O)O)cc5CC[C@H]4[C@H]23)s1
InChIInChI=1S/C26H30N2O4S/c1-14-13-27-25(33-14)28-22(30)8-5-16-12-21(29)26(2)10-9-19-18-6-4-17(24(31)32)11-15(18)3-7-20(19)23(16)26/h4,6,11,13,16,19-20,23H,3,5,7-10,12H2,1-2H3,(H,31,32)(H,27,28,30)/t16-,19-,20-,23+,26-/m1/s1
InChIKeyWTJLPVVPSQPSLN-OCMFATBGSA-N
MW466.60 g/mol
LogP5.22
Rot. Bonds5

About (8R,9S,13S,14S,15R)-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]phenanthrene-3-carboxylic acid

(8R,9S,13S,14S,15R)-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]phenanthrene-3-carboxylic acid (PubChem CID 59822071) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is (8R,9S,13S,14S,15R)-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]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(8R,9S,13S,14S,15R)-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]phenanthrene-3-carboxylic acid
PubChem CID59822071
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Name(8R,9S,13S,14S,15R)-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]phenanthrene-3-carboxylic acid
SMILESCc1cnc(NC(=O)CC[C@@H]2CC(=O)[C@@]3(C)CC[C@@H]4c5ccc(C(=O)O)cc5CC[C@H]4[C@H]23)s1
InChIInChI=1S/C26H30N2O4S/c1-14-13-27-25(33-14)28-22(30)8-5-16-12-21(29)26(2)10-9-19-18-6-4-17(24(31)32)11-15(18)3-7-20(19)23(16)26/h4,6,11,13,16,19-20,23H,3,5,7-10,12H2,1-2H3,(H,31,32)(H,27,28,30)/t16-,19-,20-,23+,26-/m1/s1
InChIKeyWTJLPVVPSQPSLN-OCMFATBGSA-N
XLogP5.22
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8R,9S,13S,14S,15R)-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]phenanthrene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,15R)-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]phenanthrene-3-carboxylic acid?
The IUPAC name of (8R,9S,13S,14S,15R)-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]phenanthrene-3-carboxylic acid (CID 59822071) is (8R,9S,13S,14S,15R)-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]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (8R,9S,13S,14S,15R)-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]phenanthrene-3-carboxylic acid?
The canonical SMILES for (8R,9S,13S,14S,15R)-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]phenanthrene-3-carboxylic acid is Cc1cnc(NC(=O)CC[C@@H]2CC(=O)[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)-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]phenanthrene-3-carboxylic acid?
The InChIKey is WTJLPVVPSQPSLN-OCMFATBGSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-14-13-27-25(33-14)28-22(30)8-5-16-12-21(29)26(2)10-9-19-18-6-4-17(24(31)32)11-15(18)3-7-20(19)23(16)26/h4,6,11,13,16,19-20,23H,3,5,7-10,12H2,1-2H3,(H,31,32)(H,27,28,30)/t16-,19-,20-,23+,26-/m1/s1.
What are the key properties of (8R,9S,13S,14S,15R)-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]phenanthrene-3-carboxylic acid?
(8R,9S,13S,14S,15R)-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]phenanthrene-3-carboxylic acid has a molecular weight of 466.60 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,15R)-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]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 59822071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).