N-[25,26,27,28-tetrabutoxy-17-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carbonylamino)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide

C94H118N2O22 — CID 102491720

About N-[25,26,27,28-tetrabutoxy-17-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carbonylamino)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide

N-[25,26,27,28-tetrabutoxy-17-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carbonylamino)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide (PubChem CID 102491720) has the molecular formula C94H118N2O22 and a molecular weight of 1627.97 g/mol. Its IUPAC name is N-[25,26,27,28-tetrabutoxy-17-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carbonylamino)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide.

Molecular Properties

• Compound Name: N-[25,26,27,28-tetrabutoxy-17-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carbonylamino)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide
• PubChem CID: 102491720
• Molecular Formula: C94H118N2O22
• Molecular Weight: 1627.97 g/mol
• Exact Mass: 1626.82
• IUPAC Name: N-[25,26,27,28-tetrabutoxy-17-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carbonylamino)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide
• SMILES: CCCCOc1c2cccc1Cc1cc(NC(=O)c3ccc4c(c3)OCCOCCOCCOc3ccccc3OCCOCCOCCO4)cc(c1OCCCC)Cc1cccc(c1OCCCC)Cc1cc(NC(=O)c3ccc4c(c3)OCCOCCOCCOc3ccccc3OCCOCCOCCO4)cc(c1OCCCC)C2
• InChI: InChI=1S/C94H118N2O22/c1-5-9-31-115-89-69-19-17-20-70(89)60-76-64-80(96-94(98)74-28-30-86-88(68-74)114-58-50-106-42-40-102-46-54-110-84-26-16-14-24-82(84)108-52-44-100-36-38-104-48-56-112-86)66-78(92(76)118-34-12-8-4)62-72-22-18-21-71(90(72)116-32-10-6-2)61-77-65-79(63-75(59-69)91(77)117-33-11-7-3)95-93(97)73-27-29-85-87(67-73)113-57-49-105-41-39-101-45-53-109-83-25-15-13-23-81(83)107-51-43-99-35-37-103-47-55-111-85/h13-30,63-68H,5-12,31-62H2,1-4H3,(H,95,97)(H,96,98)
• InChIKey: USFZSXKJHKOHHB-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 242.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1627.97
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[25,26,27,28-tetrabutoxy-17-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carbonylamino)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide?

The IUPAC name of N-[25,26,27,28-tetrabutoxy-17-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carbonylamino)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide (CID 102491720) is N-[25,26,27,28-tetrabutoxy-17-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carbonylamino)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide.

What is the SMILES notation for N-[25,26,27,28-tetrabutoxy-17-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carbonylamino)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide?

The canonical SMILES for N-[25,26,27,28-tetrabutoxy-17-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carbonylamino)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide is CCCCOc1c2cccc1Cc1cc(NC(=O)c3ccc4c(c3)OCCOCCOCCOc3ccccc3OCCOCCOCCO4)cc(c1OCCCC)Cc1cccc(c1OCCCC)Cc1cc(NC(=O)c3ccc4c(c3)OCCOCCOCCOc3ccccc3OCCOCCOCCO4)cc(c1OCCCC)C2.

What is the InChIKey of N-[25,26,27,28-tetrabutoxy-17-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carbonylamino)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide?

The InChIKey is USFZSXKJHKOHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H118N2O22/c1-5-9-31-115-89-69-19-17-20-70(89)60-76-64-80(96-94(98)74-28-30-86-88(68-74)114-58-50-106-42-40-102-46-54-110-84-26-16-14-24-82(84)108-52-44-100-36-38-104-48-56-112-86)66-78(92(76)118-34-12-8-4)62-72-22-18-21-71(90(72)116-32-10-6-2)61-77-65-79(63-75(59-69)91(77)117-33-11-7-3)95-93(97)73-27-29-85-87(67-73)113-57-49-105-41-39-101-45-53-109-83-25-15-13-23-81(83)107-51-43-99-35-37-103-47-55-111-85/h13-30,63-68H,5-12,31-62H2,1-4H3,(H,95,97)(H,96,98).

What are the key properties of N-[25,26,27,28-tetrabutoxy-17-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carbonylamino)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide?

N-[25,26,27,28-tetrabutoxy-17-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carbonylamino)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide has a molecular weight of 1627.97 g/mol, XLogP of 16.17, 20 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[25,26,27,28-tetrabutoxy-17-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carbonylamino)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide is sourced from PubChem (CID 102491720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).