[(7R,9S,14S)-17-[(2R)-4-[[1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate

C33H49ClN2O4S — CID 166677967

About [(7R,9S,14S)-17-[(2R)-4-[[1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate

[(7R,9S,14S)-17-[(2R)-4-[[1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate (PubChem CID 166677967) has the molecular formula C33H49ClN2O4S and a molecular weight of 605.29 g/mol. Its IUPAC name is [(7R,9S,14S)-17-[(2R)-4-[[1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate.

Molecular Properties

• Compound Name: [(7R,9S,14S)-17-[(2R)-4-[[1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate
• PubChem CID: 166677967
• Molecular Formula: C33H49ClN2O4S
• Molecular Weight: 605.29 g/mol
• Exact Mass: 604.31
• IUPAC Name: [(7R,9S,14S)-17-[(2R)-4-[[1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate
• SMILES: CC(C)C(NC(=O)C[C@@H](C)C1CC[C@H]2C3C(OC(=O)CN)CC4CC(=O)CCC4(C)[C@H]3CCC12C)c1ccc(Cl)s1
• InChI: InChI=1S/C33H49ClN2O4S/c1-18(2)31(26-8-9-27(34)41-26)36-28(38)14-19(3)22-6-7-23-30-24(11-13-33(22,23)5)32(4)12-10-21(37)15-20(32)16-25(30)40-29(39)17-35/h8-9,18-20,22-25,30-31H,6-7,10-17,35H2,1-5H3,(H,36,38)/t19-,20?,22?,23+,24+,25?,30?,31?,32?,33?/m1/s1
• InChIKey: FSOWYAPUFWZGTF-LWFUDTBISA-N
• XLogP: 6.95
• TPSA: 98.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.29
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(7R,9S,14S)-17-[(2R)-4-[[1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate?

The IUPAC name of [(7R,9S,14S)-17-[(2R)-4-[[1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate (CID 166677967) is [(7R,9S,14S)-17-[(2R)-4-[[1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate.

What is the SMILES notation for [(7R,9S,14S)-17-[(2R)-4-[[1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate?

The canonical SMILES for [(7R,9S,14S)-17-[(2R)-4-[[1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate is CC(C)C(NC(=O)C[C@@H](C)C1CC[C@H]2C3C(OC(=O)CN)CC4CC(=O)CCC4(C)[C@H]3CCC12C)c1ccc(Cl)s1.

What is the InChIKey of [(7R,9S,14S)-17-[(2R)-4-[[1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate?

The InChIKey is FSOWYAPUFWZGTF-LWFUDTBISA-N. The full InChI is InChI=1S/C33H49ClN2O4S/c1-18(2)31(26-8-9-27(34)41-26)36-28(38)14-19(3)22-6-7-23-30-24(11-13-33(22,23)5)32(4)12-10-21(37)15-20(32)16-25(30)40-29(39)17-35/h8-9,18-20,22-25,30-31H,6-7,10-17,35H2,1-5H3,(H,36,38)/t19-,20?,22?,23+,24+,25?,30?,31?,32?,33?/m1/s1.

What are the key properties of [(7R,9S,14S)-17-[(2R)-4-[[1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate?

[(7R,9S,14S)-17-[(2R)-4-[[1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate has a molecular weight of 605.29 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,9S,14S)-17-[(2R)-4-[[1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate is sourced from PubChem (CID 166677967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).