4-[[3a-[1-hydroxy-2-[[2-(methylamino)-2-oxoethyl]-propan-2-ylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C43H70N2O7 — CID 123403873

About 4-[[3a-[1-hydroxy-2-[[2-(methylamino)-2-oxoethyl]-propan-2-ylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[3a-[1-hydroxy-2-[[2-(methylamino)-2-oxoethyl]-propan-2-ylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 123403873) has the molecular formula C43H70N2O7 and a molecular weight of 727.04 g/mol. Its IUPAC name is 4-[[3a-[1-hydroxy-2-[[2-(methylamino)-2-oxoethyl]-propan-2-ylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3a-[1-hydroxy-2-[[2-(methylamino)-2-oxoethyl]-propan-2-ylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 123403873
• Molecular Formula: C43H70N2O7
• Molecular Weight: 727.04 g/mol
• Exact Mass: 726.52
• IUPAC Name: 4-[[3a-[1-hydroxy-2-[[2-(methylamino)-2-oxoethyl]-propan-2-ylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CNC(=O)CN(CC(O)C12CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC43C)C1=C(C(C)C)C(=O)C2)C(C)C
• InChI: InChI=1S/C43H70N2O7/c1-25(2)35-28(46)21-43(31(47)23-45(26(3)4)24-33(48)44-12)20-19-41(10)27(36(35)43)13-14-30-40(9)17-16-32(52-34(49)22-38(5,6)37(50)51)39(7,8)29(40)15-18-42(30,41)11/h25-27,29-32,47H,13-24H2,1-12H3,(H,44,48)(H,50,51)
• InChIKey: IDMNXQWGBPZVKJ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.04
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[1-hydroxy-2-[[2-(methylamino)-2-oxoethyl]-propan-2-ylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[3a-[1-hydroxy-2-[[2-(methylamino)-2-oxoethyl]-propan-2-ylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 123403873) is 4-[[3a-[1-hydroxy-2-[[2-(methylamino)-2-oxoethyl]-propan-2-ylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3a-[1-hydroxy-2-[[2-(methylamino)-2-oxoethyl]-propan-2-ylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[3a-[1-hydroxy-2-[[2-(methylamino)-2-oxoethyl]-propan-2-ylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CNC(=O)CN(CC(O)C12CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC43C)C1=C(C(C)C)C(=O)C2)C(C)C.

What is the InChIKey of 4-[[3a-[1-hydroxy-2-[[2-(methylamino)-2-oxoethyl]-propan-2-ylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is IDMNXQWGBPZVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70N2O7/c1-25(2)35-28(46)21-43(31(47)23-45(26(3)4)24-33(48)44-12)20-19-41(10)27(36(35)43)13-14-30-40(9)17-16-32(52-34(49)22-38(5,6)37(50)51)39(7,8)29(40)15-18-42(30,41)11/h25-27,29-32,47H,13-24H2,1-12H3,(H,44,48)(H,50,51).

What are the key properties of 4-[[3a-[1-hydroxy-2-[[2-(methylamino)-2-oxoethyl]-propan-2-ylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[3a-[1-hydroxy-2-[[2-(methylamino)-2-oxoethyl]-propan-2-ylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 727.04 g/mol, XLogP of 7.20, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[1-hydroxy-2-[[2-(methylamino)-2-oxoethyl]-propan-2-ylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 123403873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).