(1S)-N-[2-[[39,41-bis(2-aminoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]ethyl]-1-phenylethanamine

C83H113N3O6 — CID 11586245

About (1S)-N-[2-[[39,41-bis(2-aminoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]ethyl]-1-phenylethanamine

(1S)-N-[2-[[39,41-bis(2-aminoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]ethyl]-1-phenylethanamine (PubChem CID 11586245) has the molecular formula C83H113N3O6 and a molecular weight of 1248.83 g/mol. Its IUPAC name is (1S)-N-[2-[[39,41-bis(2-aminoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]ethyl]-1-phenylethanamine.

Molecular Properties

• Compound Name: (1S)-N-[2-[[39,41-bis(2-aminoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]ethyl]-1-phenylethanamine
• PubChem CID: 11586245
• Molecular Formula: C83H113N3O6
• Molecular Weight: 1248.83 g/mol
• Exact Mass: 1247.86
• IUPAC Name: (1S)-N-[2-[[39,41-bis(2-aminoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]ethyl]-1-phenylethanamine
• SMILES: COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCN)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCCN[C@@H](C)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCCN)C2
• InChI: InChI=1S/C83H113N3O6/c1-52(53-26-24-23-25-27-53)86-30-33-92-77-64-38-58-44-67(79(5,6)7)42-56(73(58)88-21)36-62-48-69(81(11,12)13)46-60(75(62)90-31-28-84)34-54-40-66(78(2,3)4)41-55(72(54)87-20)35-61-47-70(82(14,15)16)49-63(76(61)91-32-29-85)37-57-43-68(80(8,9)10)45-59(74(57)89-22)39-65(77)51-71(50-64)83(17,18)19/h23-27,40-52,86H,28-39,84-85H2,1-22H3/t52-/m0/s1
• InChIKey: IRCRHMQNSBMKJK-MPLRIKRWSA-N
• XLogP: 17.76
• TPSA: 119.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1248.83
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-[[39,41-bis(2-aminoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]ethyl]-1-phenylethanamine?

The IUPAC name of (1S)-N-[2-[[39,41-bis(2-aminoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]ethyl]-1-phenylethanamine (CID 11586245) is (1S)-N-[2-[[39,41-bis(2-aminoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]ethyl]-1-phenylethanamine.

What is the SMILES notation for (1S)-N-[2-[[39,41-bis(2-aminoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]ethyl]-1-phenylethanamine?

The canonical SMILES for (1S)-N-[2-[[39,41-bis(2-aminoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]ethyl]-1-phenylethanamine is COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCN)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCCN[C@@H](C)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCCN)C2.

What is the InChIKey of (1S)-N-[2-[[39,41-bis(2-aminoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]ethyl]-1-phenylethanamine?

The InChIKey is IRCRHMQNSBMKJK-MPLRIKRWSA-N. The full InChI is InChI=1S/C83H113N3O6/c1-52(53-26-24-23-25-27-53)86-30-33-92-77-64-38-58-44-67(79(5,6)7)42-56(73(58)88-21)36-62-48-69(81(11,12)13)46-60(75(62)90-31-28-84)34-54-40-66(78(2,3)4)41-55(72(54)87-20)35-61-47-70(82(14,15)16)49-63(76(61)91-32-29-85)37-57-43-68(80(8,9)10)45-59(74(57)89-22)39-65(77)51-71(50-64)83(17,18)19/h23-27,40-52,86H,28-39,84-85H2,1-22H3/t52-/m0/s1.

What are the key properties of (1S)-N-[2-[[39,41-bis(2-aminoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]ethyl]-1-phenylethanamine?

(1S)-N-[2-[[39,41-bis(2-aminoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]ethyl]-1-phenylethanamine has a molecular weight of 1248.83 g/mol, XLogP of 17.76, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[2-[[39,41-bis(2-aminoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]ethyl]-1-phenylethanamine is sourced from PubChem (CID 11586245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).