4-hydroxy-6-[[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]oxy]oxane-2-carboxylic acid;methanol

C32H42N2O8S — CID 144765025

About 4-hydroxy-6-[[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]oxy]oxane-2-carboxylic acid;methanol

4-hydroxy-6-[[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]oxy]oxane-2-carboxylic acid;methanol (PubChem CID 144765025) has the molecular formula C32H42N2O8S and a molecular weight of 614.76 g/mol. Its IUPAC name is 4-hydroxy-6-[[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]oxy]oxane-2-carboxylic acid;methanol.

Molecular Properties

• Compound Name: 4-hydroxy-6-[[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]oxy]oxane-2-carboxylic acid;methanol
• PubChem CID: 144765025
• Molecular Formula: C32H42N2O8S
• Molecular Weight: 614.76 g/mol
• Exact Mass: 614.27
• IUPAC Name: 4-hydroxy-6-[[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]oxy]oxane-2-carboxylic acid;methanol
• SMILES: CO.Cc1cnc(NC(=O)CCC2CC(=O)C3(C)CCC4c5ccc(OC6CC(O)CC(C(=O)O)O6)cc5CCC4C23)s1
• InChI: InChI=1S/C31H38N2O7S.CH4O/c1-16-15-32-30(41-16)33-26(36)8-4-18-12-25(35)31(2)10-9-22-21-7-5-20(11-17(21)3-6-23(22)28(18)31)39-27-14-19(34)13-24(40-27)29(37)38;1-2/h5,7,11,15,18-19,22-24,27-28,34H,3-4,6,8-10,12-14H2,1-2H3,(H,37,38)(H,32,33,36);2H,1H3
• InChIKey: BDOILPQMVYMQOX-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 155.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.76
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[[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]oxy]oxane-2-carboxylic acid;methanol?

The IUPAC name of 4-hydroxy-6-[[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]oxy]oxane-2-carboxylic acid;methanol (CID 144765025) is 4-hydroxy-6-[[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]oxy]oxane-2-carboxylic acid;methanol.

What is the SMILES notation for 4-hydroxy-6-[[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]oxy]oxane-2-carboxylic acid;methanol?

The canonical SMILES for 4-hydroxy-6-[[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]oxy]oxane-2-carboxylic acid;methanol is CO.Cc1cnc(NC(=O)CCC2CC(=O)C3(C)CCC4c5ccc(OC6CC(O)CC(C(=O)O)O6)cc5CCC4C23)s1.

What is the InChIKey of 4-hydroxy-6-[[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]oxy]oxane-2-carboxylic acid;methanol?

The InChIKey is BDOILPQMVYMQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O7S.CH4O/c1-16-15-32-30(41-16)33-26(36)8-4-18-12-25(35)31(2)10-9-22-21-7-5-20(11-17(21)3-6-23(22)28(18)31)39-27-14-19(34)13-24(40-27)29(37)38;1-2/h5,7,11,15,18-19,22-24,27-28,34H,3-4,6,8-10,12-14H2,1-2H3,(H,37,38)(H,32,33,36);2H,1H3.

What are the key properties of 4-hydroxy-6-[[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]oxy]oxane-2-carboxylic acid;methanol?

4-hydroxy-6-[[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]oxy]oxane-2-carboxylic acid;methanol has a molecular weight of 614.76 g/mol, XLogP of 4.46, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-6-[[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]oxy]oxane-2-carboxylic acid;methanol is sourced from PubChem (CID 144765025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).