(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-N-(2-sulfamoylethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide

C25H30N4O3S — CID 78321297

IUPAC(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-N-(2-sulfamoylethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)NCCS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC=C2c1cncnc1
InChIInChI=1S/C25H30N4O3S/c1-25-9-8-20-19-4-3-17(24(30)29-10-11-33(26,31)32)12-16(19)2-5-21(20)23(25)7-6-22(25)18-13-27-15-28-14-18/h3-4,6,12-15,20-21,23H,2,5,7-11H2,1H3,(H,29,30)(H2,26,31,32)/t20-,21-,23+,25-/m1/s1
InChIKeyFCIRGZUGDBOUQR-NTNMUZRVSA-N
MW466.61 g/mol
LogP3.04
Rot. Bonds5

About (8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-N-(2-sulfamoylethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide

(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-N-(2-sulfamoylethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 78321297) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is (8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-N-(2-sulfamoylethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide.

Molecular Properties

Compound Name(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-N-(2-sulfamoylethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
PubChem CID78321297
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-N-(2-sulfamoylethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)NCCS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC=C2c1cncnc1
InChIInChI=1S/C25H30N4O3S/c1-25-9-8-20-19-4-3-17(24(30)29-10-11-33(26,31)32)12-16(19)2-5-21(20)23(25)7-6-22(25)18-13-27-15-28-14-18/h3-4,6,12-15,20-21,23H,2,5,7-11H2,1H3,(H,29,30)(H2,26,31,32)/t20-,21-,23+,25-/m1/s1
InChIKeyFCIRGZUGDBOUQR-NTNMUZRVSA-N
XLogP3.04
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-N-(2-sulfamoylethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-N-(2-sulfamoylethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The IUPAC name of (8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-N-(2-sulfamoylethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide (CID 78321297) is (8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-N-(2-sulfamoylethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide.
What is the SMILES notation for (8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-N-(2-sulfamoylethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The canonical SMILES for (8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-N-(2-sulfamoylethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide is C[C@]12CC[C@@H]3c4ccc(C(=O)NCCS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC=C2c1cncnc1.
What is the InChIKey of (8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-N-(2-sulfamoylethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The InChIKey is FCIRGZUGDBOUQR-NTNMUZRVSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-25-9-8-20-19-4-3-17(24(30)29-10-11-33(26,31)32)12-16(19)2-5-21(20)23(25)7-6-22(25)18-13-27-15-28-14-18/h3-4,6,12-15,20-21,23H,2,5,7-11H2,1H3,(H,29,30)(H2,26,31,32)/t20-,21-,23+,25-/m1/s1.
What are the key properties of (8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-N-(2-sulfamoylethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-N-(2-sulfamoylethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-N-(2-sulfamoylethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 78321297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).