2-[2-[2-[2-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid

C38H51NO8 — CID 162485200

About 2-[2-[2-[2-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 162485200) has the molecular formula C38H51NO8 and a molecular weight of 649.82 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 162485200
• Molecular Formula: C38H51NO8
• Molecular Weight: 649.82 g/mol
• Exact Mass: 649.36
• IUPAC Name: 2-[2-[2-[2-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
• SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOCCOCCOCCOCC(=O)O)cc3)C[C@@]21C
• InChI: InChI=1S/C38H51NO8/c1-4-14-38(43)15-13-34-32-11-7-28-24-30(40)10-12-31(28)36(32)33(25-37(34,38)2)27-5-8-29(9-6-27)39(3)16-17-44-18-19-45-20-21-46-22-23-47-26-35(41)42/h5-6,8-9,24,32-34,43H,7,10-13,15-23,25-26H2,1-3H3,(H,41,42)/t32-,33+,34-,37-,38-/m0/s1
• InChIKey: XRWFCSXWBUMHJJ-OZUHXONESA-N
• XLogP: 4.93
• TPSA: 114.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.82
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-[2-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid (CID 162485200) is 2-[2-[2-[2-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid.

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

The canonical SMILES for 2-[2-[2-[2-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOCCOCCOCCOCC(=O)O)cc3)C[C@@]21C.

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

The InChIKey is XRWFCSXWBUMHJJ-OZUHXONESA-N. The full InChI is InChI=1S/C38H51NO8/c1-4-14-38(43)15-13-34-32-11-7-28-24-30(40)10-12-31(28)36(32)33(25-37(34,38)2)27-5-8-29(9-6-27)39(3)16-17-44-18-19-45-20-21-46-22-23-47-26-35(41)42/h5-6,8-9,24,32-34,43H,7,10-13,15-23,25-26H2,1-3H3,(H,41,42)/t32-,33+,34-,37-,38-/m0/s1.

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

2-[2-[2-[2-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 649.82 g/mol, XLogP of 4.93, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 162485200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).