1-[4-[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-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C30H41NO10 — CID 3848112

About 1-[4-[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-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

1-[4-[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-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 3848112) has the molecular formula C30H41NO10 and a molecular weight of 575.66 g/mol. Its IUPAC name is 1-[4-[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-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[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-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• PubChem CID: 3848112
• Molecular Formula: C30H41NO10
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.27
• IUPAC Name: 1-[4-[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-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• SMILES: CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)N1CC(O)CC1C(=O)O
• InChI: InChI=1S/C30H41NO10/c1-28-9-7-17(32)11-16(28)3-4-19-20-8-10-30(40,29(20,2)13-22(34)26(19)28)23(35)15-41-25(37)6-5-24(36)31-14-18(33)12-21(31)27(38)39/h11,18-22,26,33-34,40H,3-10,12-15H2,1-2H3,(H,38,39)
• InChIKey: JAXNGXDDJMTFDU-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 178.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[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-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[4-[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-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 3848112) is 1-[4-[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-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[4-[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-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[4-[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-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)N1CC(O)CC1C(=O)O.

What is the InChIKey of 1-[4-[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-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The InChIKey is JAXNGXDDJMTFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO10/c1-28-9-7-17(32)11-16(28)3-4-19-20-8-10-30(40,29(20,2)13-22(34)26(19)28)23(35)15-41-25(37)6-5-24(36)31-14-18(33)12-21(31)27(38)39/h11,18-22,26,33-34,40H,3-10,12-15H2,1-2H3,(H,38,39).

What are the key properties of 1-[4-[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-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

1-[4-[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-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 575.66 g/mol, XLogP of 1.16, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[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-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3848112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).