4-[[(13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]methyl]benzoic acid

C27H30N2O6S — CID 10279198

IUPAC4-[[(13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]methyl]benzoic acid
SMILESCC12CCC3c4ccc(OS(N)(=O)=O)cc4CCC3C1CC=C2C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H30N2O6S/c1-27-13-12-21-20-9-7-19(35-36(28,33)34)14-18(20)6-8-22(21)23(27)10-11-24(27)25(30)29-15-16-2-4-17(5-3-16)26(31)32/h2-5,7,9,11,14,21-23H,6,8,10,12-13,15H2,1H3,(H,29,30)(H,31,32)(H2,28,33,34)
InChIKeyAFHIGHDBHNZMBU-UHFFFAOYSA-N
MW510.61 g/mol
LogP3.68
Rot. Bonds6

About 4-[[(13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]methyl]benzoic acid

4-[[(13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]methyl]benzoic acid (PubChem CID 10279198) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is 4-[[(13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]methyl]benzoic acid
PubChem CID10279198
Molecular FormulaC27H30N2O6S
Molecular Weight510.61 g/mol
Exact Mass510.18
IUPAC Name4-[[(13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]methyl]benzoic acid
SMILESCC12CCC3c4ccc(OS(N)(=O)=O)cc4CCC3C1CC=C2C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H30N2O6S/c1-27-13-12-21-20-9-7-19(35-36(28,33)34)14-18(20)6-8-22(21)23(27)10-11-24(27)25(30)29-15-16-2-4-17(5-3-16)26(31)32/h2-5,7,9,11,14,21-23H,6,8,10,12-13,15H2,1H3,(H,29,30)(H,31,32)(H2,28,33,34)
InChIKeyAFHIGHDBHNZMBU-UHFFFAOYSA-N
XLogP3.68
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]methyl]benzoic acid (CID 10279198) is 4-[[(13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]methyl]benzoic acid is CC12CCC3c4ccc(OS(N)(=O)=O)cc4CCC3C1CC=C2C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]methyl]benzoic acid?
The InChIKey is AFHIGHDBHNZMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-27-13-12-21-20-9-7-19(35-36(28,33)34)14-18(20)6-8-22(21)23(27)10-11-24(27)25(30)29-15-16-2-4-17(5-3-16)26(31)32/h2-5,7,9,11,14,21-23H,6,8,10,12-13,15H2,1H3,(H,29,30)(H,31,32)(H2,28,33,34).
What are the key properties of 4-[[(13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]methyl]benzoic acid?
4-[[(13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]methyl]benzoic acid has a molecular weight of 510.61 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 10279198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).