2-[[1-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]methoxy]acetic acid

C44H62N2O7 — CID 176554493

About 2-[[1-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]methoxy]acetic acid

2-[[1-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]methoxy]acetic acid (PubChem CID 176554493) has the molecular formula C44H62N2O7 and a molecular weight of 730.99 g/mol. Its IUPAC name is 2-[[1-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]methoxy]acetic acid
• PubChem CID: 176554493
• Molecular Formula: C44H62N2O7
• Molecular Weight: 730.99 g/mol
• Exact Mass: 730.46
• IUPAC Name: 2-[[1-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]methoxy]acetic acid
• SMILES: CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCN4CCC(COCC(=O)O)CC4)cc3)C[C@@]21C
• InChI: InChI=1S/C44H62N2O7/c1-30(47)44(53-31(2)48)21-18-40-38-16-12-34-26-36(49)15-17-37(34)42(38)39(27-43(40,44)3)33-10-13-35(14-11-33)45(4)22-8-6-5-7-9-23-46-24-19-32(20-25-46)28-52-29-41(50)51/h10-11,13-14,26,32,38-40H,5-9,12,15-25,27-29H2,1-4H3,(H,50,51)/t38-,39+,40-,43-,44-/m0/s1
• InChIKey: UJGDZHFOPITUNG-XIJZXLSESA-N
• XLogP: 7.68
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.99
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]methoxy]acetic acid?

The IUPAC name of 2-[[1-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]methoxy]acetic acid (CID 176554493) is 2-[[1-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]methoxy]acetic acid.

What is the SMILES notation for 2-[[1-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]methoxy]acetic acid?

The canonical SMILES for 2-[[1-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]methoxy]acetic acid is CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCN4CCC(COCC(=O)O)CC4)cc3)C[C@@]21C.

What is the InChIKey of 2-[[1-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]methoxy]acetic acid?

The InChIKey is UJGDZHFOPITUNG-XIJZXLSESA-N. The full InChI is InChI=1S/C44H62N2O7/c1-30(47)44(53-31(2)48)21-18-40-38-16-12-34-26-36(49)15-17-37(34)42(38)39(27-43(40,44)3)33-10-13-35(14-11-33)45(4)22-8-6-5-7-9-23-46-24-19-32(20-25-46)28-52-29-41(50)51/h10-11,13-14,26,32,38-40H,5-9,12,15-25,27-29H2,1-4H3,(H,50,51)/t38-,39+,40-,43-,44-/m0/s1.

What are the key properties of 2-[[1-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]methoxy]acetic acid?

2-[[1-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]methoxy]acetic acid has a molecular weight of 730.99 g/mol, XLogP of 7.68, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]methoxy]acetic acid is sourced from PubChem (CID 176554493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).