18-(5-aminopentyl)-13,32,44,60-tetrahydroxy-4,23-dioxa-1,7,10,13,17,20,26,29,32,36,41,44,48,57,60,64-hexadecazaheptacyclo[24.12.12.127,20.212,15.231,34.243,46.259,62]heptaconta-12(68),15(67),31(54),34(53),43(52),46(51),59(70),62(69)-octaene-11,14,16,30,33,35,42,45,47,58,61,63-dodecone

C57H79N17O18 — CID 88864810

IUPAC18-(5-aminopentyl)-13,32,44,60-tetrahydroxy-4,23-dioxa-1,7,10,13,17,20,26,29,32,36,41,44,48,57,60,64-hexadecazaheptacyclo[24.12.12.127,20.212,15.231,34.243,46.259,62]heptaconta-12(68),15(67),31(54),34(53),43(52),46(51),59(70),62(69)-octaene-11,14,16,30,33,35,42,45,47,58,61,63-dodecone
SMILESNCCCCCC1CN2CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(CCNC(=O)c3ccc(c(=O)n3O)C(=O)N1)CCOCCN1CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCCN(CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCC1)CCOCC2
InChIInChI=1S/C57H79N17O18/c58-13-3-1-2-4-37-36-70-27-20-65-53(82)44-11-7-40(56(85)73(44)89)48(77)60-15-22-68(25-19-64-52(81)45-12-8-41(49(78)66-37)57(86)74(45)90)29-33-91-32-28-67-21-14-59-46(75)38-5-10-43(72(88)54(38)83)51(80)63-18-26-69(30-34-92-35-31-70)23-16-61-47(76)39-6-9-42(71(87)55(39)84)50(79)62-17-24-67/h5-12,37,87-90H,1-4,13-36,58H2,(H,59,75)(H,60,77)(H,61,76)(H,62,79)(H,63,80)(H,64,81)(H,65,82)(H,66,78)
InChIKeyXKQRIXZKHFJEHK-UHFFFAOYSA-N
MW1290.36 g/mol
LogP-5.61
Rot. Bonds5

About 18-(5-aminopentyl)-13,32,44,60-tetrahydroxy-4,23-dioxa-1,7,10,13,17,20,26,29,32,36,41,44,48,57,60,64-hexadecazaheptacyclo[24.12.12.127,20.212,15.231,34.243,46.259,62]heptaconta-12(68),15(67),31(54),34(53),43(52),46(51),59(70),62(69)-octaene-11,14,16,30,33,35,42,45,47,58,61,63-dodecone

18-(5-aminopentyl)-13,32,44,60-tetrahydroxy-4,23-dioxa-1,7,10,13,17,20,26,29,32,36,41,44,48,57,60,64-hexadecazaheptacyclo[24.12.12.127,20.212,15.231,34.243,46.259,62]heptaconta-12(68),15(67),31(54),34(53),43(52),46(51),59(70),62(69)-octaene-11,14,16,30,33,35,42,45,47,58,61,63-dodecone (PubChem CID 88864810) has the molecular formula C57H79N17O18 and a molecular weight of 1290.36 g/mol. Its IUPAC name is 18-(5-aminopentyl)-13,32,44,60-tetrahydroxy-4,23-dioxa-1,7,10,13,17,20,26,29,32,36,41,44,48,57,60,64-hexadecazaheptacyclo[24.12.12.127,20.212,15.231,34.243,46.259,62]heptaconta-12(68),15(67),31(54),34(53),43(52),46(51),59(70),62(69)-octaene-11,14,16,30,33,35,42,45,47,58,61,63-dodecone.

Molecular Properties

Compound Name18-(5-aminopentyl)-13,32,44,60-tetrahydroxy-4,23-dioxa-1,7,10,13,17,20,26,29,32,36,41,44,48,57,60,64-hexadecazaheptacyclo[24.12.12.127,20.212,15.231,34.243,46.259,62]heptaconta-12(68),15(67),31(54),34(53),43(52),46(51),59(70),62(69)-octaene-11,14,16,30,33,35,42,45,47,58,61,63-dodecone
PubChem CID88864810
Molecular FormulaC57H79N17O18
Molecular Weight1290.36 g/mol
Exact Mass1289.58
IUPAC Name18-(5-aminopentyl)-13,32,44,60-tetrahydroxy-4,23-dioxa-1,7,10,13,17,20,26,29,32,36,41,44,48,57,60,64-hexadecazaheptacyclo[24.12.12.127,20.212,15.231,34.243,46.259,62]heptaconta-12(68),15(67),31(54),34(53),43(52),46(51),59(70),62(69)-octaene-11,14,16,30,33,35,42,45,47,58,61,63-dodecone
SMILESNCCCCCC1CN2CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(CCNC(=O)c3ccc(c(=O)n3O)C(=O)N1)CCOCCN1CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCCN(CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCC1)CCOCC2
InChIInChI=1S/C57H79N17O18/c58-13-3-1-2-4-37-36-70-27-20-65-53(82)44-11-7-40(56(85)73(44)89)48(77)60-15-22-68(25-19-64-52(81)45-12-8-41(49(78)66-37)57(86)74(45)90)29-33-91-32-28-67-21-14-59-46(75)38-5-10-43(72(88)54(38)83)51(80)63-18-26-69(30-34-92-35-31-70)23-16-61-47(76)39-6-9-42(71(87)55(39)84)50(79)62-17-24-67/h5-12,37,87-90H,1-4,13-36,58H2,(H,59,75)(H,60,77)(H,61,76)(H,62,79)(H,63,80)(H,64,81)(H,65,82)(H,66,78)
InChIKeyXKQRIXZKHFJEHK-UHFFFAOYSA-N
XLogP-5.61
TPSA459.16 Ų
H-Bond Donors13
H-Bond Acceptors27
Rotatable Bonds5
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001290.36
LogP ≤ 5-5.61
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 18-(5-aminopentyl)-13,32,44,60-tetrahydroxy-4,23-dioxa-1,7,10,13,17,20,26,29,32,36,41,44,48,57,60,64-hexadecazaheptacyclo[24.12.12.127,20.212,15.231,34.243,46.259,62]heptaconta-12(68),15(67),31(54),34(53),43(52),46(51),59(70),62(69)-octaene-11,14,16,30,33,35,42,45,47,58,61,63-dodecone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(5-aminopentyl)-13,32,44,60-tetrahydroxy-4,23-dioxa-1,7,10,13,17,20,26,29,32,36,41,44,48,57,60,64-hexadecazaheptacyclo[24.12.12.127,20.212,15.231,34.243,46.259,62]heptaconta-12(68),15(67),31(54),34(53),43(52),46(51),59(70),62(69)-octaene-11,14,16,30,33,35,42,45,47,58,61,63-dodecone?
The IUPAC name of 18-(5-aminopentyl)-13,32,44,60-tetrahydroxy-4,23-dioxa-1,7,10,13,17,20,26,29,32,36,41,44,48,57,60,64-hexadecazaheptacyclo[24.12.12.127,20.212,15.231,34.243,46.259,62]heptaconta-12(68),15(67),31(54),34(53),43(52),46(51),59(70),62(69)-octaene-11,14,16,30,33,35,42,45,47,58,61,63-dodecone (CID 88864810) is 18-(5-aminopentyl)-13,32,44,60-tetrahydroxy-4,23-dioxa-1,7,10,13,17,20,26,29,32,36,41,44,48,57,60,64-hexadecazaheptacyclo[24.12.12.127,20.212,15.231,34.243,46.259,62]heptaconta-12(68),15(67),31(54),34(53),43(52),46(51),59(70),62(69)-octaene-11,14,16,30,33,35,42,45,47,58,61,63-dodecone.
What is the SMILES notation for 18-(5-aminopentyl)-13,32,44,60-tetrahydroxy-4,23-dioxa-1,7,10,13,17,20,26,29,32,36,41,44,48,57,60,64-hexadecazaheptacyclo[24.12.12.127,20.212,15.231,34.243,46.259,62]heptaconta-12(68),15(67),31(54),34(53),43(52),46(51),59(70),62(69)-octaene-11,14,16,30,33,35,42,45,47,58,61,63-dodecone?
The canonical SMILES for 18-(5-aminopentyl)-13,32,44,60-tetrahydroxy-4,23-dioxa-1,7,10,13,17,20,26,29,32,36,41,44,48,57,60,64-hexadecazaheptacyclo[24.12.12.127,20.212,15.231,34.243,46.259,62]heptaconta-12(68),15(67),31(54),34(53),43(52),46(51),59(70),62(69)-octaene-11,14,16,30,33,35,42,45,47,58,61,63-dodecone is NCCCCCC1CN2CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(CCNC(=O)c3ccc(c(=O)n3O)C(=O)N1)CCOCCN1CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCCN(CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCC1)CCOCC2.
What is the InChIKey of 18-(5-aminopentyl)-13,32,44,60-tetrahydroxy-4,23-dioxa-1,7,10,13,17,20,26,29,32,36,41,44,48,57,60,64-hexadecazaheptacyclo[24.12.12.127,20.212,15.231,34.243,46.259,62]heptaconta-12(68),15(67),31(54),34(53),43(52),46(51),59(70),62(69)-octaene-11,14,16,30,33,35,42,45,47,58,61,63-dodecone?
The InChIKey is XKQRIXZKHFJEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H79N17O18/c58-13-3-1-2-4-37-36-70-27-20-65-53(82)44-11-7-40(56(85)73(44)89)48(77)60-15-22-68(25-19-64-52(81)45-12-8-41(49(78)66-37)57(86)74(45)90)29-33-91-32-28-67-21-14-59-46(75)38-5-10-43(72(88)54(38)83)51(80)63-18-26-69(30-34-92-35-31-70)23-16-61-47(76)39-6-9-42(71(87)55(39)84)50(79)62-17-24-67/h5-12,37,87-90H,1-4,13-36,58H2,(H,59,75)(H,60,77)(H,61,76)(H,62,79)(H,63,80)(H,64,81)(H,65,82)(H,66,78).
What are the key properties of 18-(5-aminopentyl)-13,32,44,60-tetrahydroxy-4,23-dioxa-1,7,10,13,17,20,26,29,32,36,41,44,48,57,60,64-hexadecazaheptacyclo[24.12.12.127,20.212,15.231,34.243,46.259,62]heptaconta-12(68),15(67),31(54),34(53),43(52),46(51),59(70),62(69)-octaene-11,14,16,30,33,35,42,45,47,58,61,63-dodecone?
18-(5-aminopentyl)-13,32,44,60-tetrahydroxy-4,23-dioxa-1,7,10,13,17,20,26,29,32,36,41,44,48,57,60,64-hexadecazaheptacyclo[24.12.12.127,20.212,15.231,34.243,46.259,62]heptaconta-12(68),15(67),31(54),34(53),43(52),46(51),59(70),62(69)-octaene-11,14,16,30,33,35,42,45,47,58,61,63-dodecone has a molecular weight of 1290.36 g/mol, XLogP of -5.61, 5 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(5-aminopentyl)-13,32,44,60-tetrahydroxy-4,23-dioxa-1,7,10,13,17,20,26,29,32,36,41,44,48,57,60,64-hexadecazaheptacyclo[24.12.12.127,20.212,15.231,34.243,46.259,62]heptaconta-12(68),15(67),31(54),34(53),43(52),46(51),59(70),62(69)-octaene-11,14,16,30,33,35,42,45,47,58,61,63-dodecone is sourced from PubChem (CID 88864810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).