(1S)-N-[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-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

C99H129N3O6 — CID 11549982

About (1S)-N-[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-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-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-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 11549982) has the molecular formula C99H129N3O6 and a molecular weight of 1457.14 g/mol. Its IUPAC name is (1S)-N-[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-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-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-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: 11549982
• Molecular Formula: C99H129N3O6
• Molecular Weight: 1457.14 g/mol
• Exact Mass: 1455.99
• IUPAC Name: (1S)-N-[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-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[C@@H](C)c1ccccc1)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[C@@H](C)c1ccccc1)C2
• InChI: InChI=1S/C99H129N3O6/c1-64(67-34-28-25-29-35-67)100-40-43-106-91-76-46-70-52-82(94(4,5)6)54-72(88(70)103-22)48-78-60-86(98(16,17)18)62-80(92(78)107-44-41-101-65(2)68-36-30-26-31-37-68)50-74-56-84(96(10,11)12)57-75(90(74)105-24)51-81-63-87(99(19,20)21)61-79(93(81)108-45-42-102-66(3)69-38-32-27-33-39-69)49-73-55-83(95(7,8)9)53-71(89(73)104-23)47-77(91)59-85(58-76)97(13,14)15/h25-39,52-66,100-102H,40-51H2,1-24H3/t64-,65-,66-/m0/s1
• InChIKey: MHFAUPAKGFASKM-MHKGRQNNSA-N
• XLogP: 22.54
• TPSA: 91.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1457.14
LogP ≤ 5	22.54
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-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-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-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-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 11549982) is (1S)-N-[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-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-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-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-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-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[C@@H](C)c1ccccc1)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[C@@H](C)c1ccccc1)C2.

What is the InChIKey of (1S)-N-[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-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 MHFAUPAKGFASKM-MHKGRQNNSA-N. The full InChI is InChI=1S/C99H129N3O6/c1-64(67-34-28-25-29-35-67)100-40-43-106-91-76-46-70-52-82(94(4,5)6)54-72(88(70)103-22)48-78-60-86(98(16,17)18)62-80(92(78)107-44-41-101-65(2)68-36-30-26-31-37-68)50-74-56-84(96(10,11)12)57-75(90(74)105-24)51-81-63-87(99(19,20)21)61-79(93(81)108-45-42-102-66(3)69-38-32-27-33-39-69)49-73-55-83(95(7,8)9)53-71(89(73)104-23)47-77(91)59-85(58-76)97(13,14)15/h25-39,52-66,100-102H,40-51H2,1-24H3/t64-,65-,66-/m0/s1.

What are the key properties of (1S)-N-[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-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-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-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 1457.14 g/mol, XLogP of 22.54, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-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 11549982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).