[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-oxo-4-(thiophen-2-ylmethylamino)butanoate

C30H39NO7S — CID 4978863

About [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-oxo-4-(thiophen-2-ylmethylamino)butanoate

[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-oxo-4-(thiophen-2-ylmethylamino)butanoate (PubChem CID 4978863) has the molecular formula C30H39NO7S and a molecular weight of 557.71 g/mol. Its IUPAC name is [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-oxo-4-(thiophen-2-ylmethylamino)butanoate.

Molecular Properties

• Compound Name: [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-oxo-4-(thiophen-2-ylmethylamino)butanoate
• PubChem CID: 4978863
• Molecular Formula: C30H39NO7S
• Molecular Weight: 557.71 g/mol
• Exact Mass: 557.24
• IUPAC Name: [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-oxo-4-(thiophen-2-ylmethylamino)butanoate
• SMILES: CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NCc1cccs1
• InChI: InChI=1S/C30H39NO7S/c1-28-11-9-19(32)14-18(28)5-6-21-22-10-12-30(37,29(22,2)15-23(33)27(21)28)24(34)17-38-26(36)8-7-25(35)31-16-20-4-3-13-39-20/h3-4,13-14,21-23,27,33,37H,5-12,15-17H2,1-2H3,(H,31,35)
• InChIKey: SCUPMAUCQODUFY-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 130.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.71
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-oxo-4-(thiophen-2-ylmethylamino)butanoate?

The IUPAC name of [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-oxo-4-(thiophen-2-ylmethylamino)butanoate (CID 4978863) is [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-oxo-4-(thiophen-2-ylmethylamino)butanoate.

What is the SMILES notation for [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-oxo-4-(thiophen-2-ylmethylamino)butanoate?

The canonical SMILES for [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-oxo-4-(thiophen-2-ylmethylamino)butanoate is CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NCc1cccs1.

What is the InChIKey of [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-oxo-4-(thiophen-2-ylmethylamino)butanoate?

The InChIKey is SCUPMAUCQODUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO7S/c1-28-11-9-19(32)14-18(28)5-6-21-22-10-12-30(37,29(22,2)15-23(33)27(21)28)24(34)17-38-26(36)8-7-25(35)31-16-20-4-3-13-39-20/h3-4,13-14,21-23,27,33,37H,5-12,15-17H2,1-2H3,(H,31,35).

What are the key properties of [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-oxo-4-(thiophen-2-ylmethylamino)butanoate?

[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-oxo-4-(thiophen-2-ylmethylamino)butanoate has a molecular weight of 557.71 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-oxo-4-(thiophen-2-ylmethylamino)butanoate is sourced from PubChem (CID 4978863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).