[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-[octyl-[4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]methanol

C50H98N8O7 — CID 155326718

About [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-[octyl-[4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]methanol

[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-[octyl-[4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]methanol (PubChem CID 155326718) has the molecular formula C50H98N8O7 and a molecular weight of 923.38 g/mol. Its IUPAC name is [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-[octyl-[4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]methanol.

Molecular Properties

• Compound Name: [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-[octyl-[4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]methanol
• PubChem CID: 155326718
• Molecular Formula: C50H98N8O7
• Molecular Weight: 923.38 g/mol
• Exact Mass: 922.76
• IUPAC Name: [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-[octyl-[4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]methanol
• SMILES: CCCCCCCCN(CCCC(C)C1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CCC4(C)[C@H]3C[C@H](OCCCN)C12C)C(O)NCCOCCOCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C50H98N8O7/c1-5-6-7-8-9-10-25-58(48(59)55-23-30-60-32-34-62-35-33-61-31-24-56-57-54)26-11-15-39(2)42-16-17-43-47-44(38-46(50(42,43)4)65-29-14-22-53)49(3)19-18-41(63-27-12-20-51)36-40(49)37-45(47)64-28-13-21-52/h39-48,55,59H,5-38,51-53H2,1-4H3/t39?,40?,41-,42?,43+,44+,45?,46+,47?,48?,49?,50?/m1/s1
• InChIKey: WXWQQFFSRBKOMV-MNOWSSRESA-N
• XLogP: 7.37
• TPSA: 217.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.38
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-[octyl-[4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]methanol?

The IUPAC name of [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-[octyl-[4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]methanol (CID 155326718) is [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-[octyl-[4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]methanol.

What is the SMILES notation for [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-[octyl-[4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]methanol?

The canonical SMILES for [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-[octyl-[4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]methanol is CCCCCCCCN(CCCC(C)C1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CCC4(C)[C@H]3C[C@H](OCCCN)C12C)C(O)NCCOCCOCCOCCN=[N+]=[N-].

What is the InChIKey of [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-[octyl-[4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]methanol?

The InChIKey is WXWQQFFSRBKOMV-MNOWSSRESA-N. The full InChI is InChI=1S/C50H98N8O7/c1-5-6-7-8-9-10-25-58(48(59)55-23-30-60-32-34-62-35-33-61-31-24-56-57-54)26-11-15-39(2)42-16-17-43-47-44(38-46(50(42,43)4)65-29-14-22-53)49(3)19-18-41(63-27-12-20-51)36-40(49)37-45(47)64-28-13-21-52/h39-48,55,59H,5-38,51-53H2,1-4H3/t39?,40?,41-,42?,43+,44+,45?,46+,47?,48?,49?,50?/m1/s1.

What are the key properties of [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-[octyl-[4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]methanol?

[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-[octyl-[4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]methanol has a molecular weight of 923.38 g/mol, XLogP of 7.37, 38 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-[octyl-[4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]methanol is sourced from PubChem (CID 155326718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).