13,32,44,60-tetrahydroxy-3,23-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

C52H68N16O18 — CID 118912090

IUPAC13,32,44,60-tetrahydroxy-3,23-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
SMILESO=C1NCCN2CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(CCCOCN3CCNC(=O)c4ccc(n(O)c4=O)C(=O)NCCN(CCNC(=O)c4ccc(n(O)c4=O)C(=O)NCC3)CCOCC2)CCNC(=O)c2ccc1c(=O)n2O
InChIInChI=1S/C52H68N16O18/c69-41-33-2-7-38(66(82)49(33)77)46(74)58-14-23-62-21-11-54-42(70)34-3-6-37(65(81)50(34)78)45(73)57-13-20-61(19-10-53-41)18-1-29-86-32-64-25-16-56-44(72)36-5-8-39(67(83)52(36)80)47(75)59-15-24-63(28-31-85-30-27-62)22-12-55-43(71)35-4-9-40(68(84)51(35)79)48(76)60-17-26-64/h2-9,81-84H,1,10-32H2,(H,53,69)(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)(H,59,75)(H,60,76)
InChIKeyKEIOQYVMTIQGKJ-UHFFFAOYSA-N
MW1205.21 g/mol
LogP-6.15
Rot. Bonds

About 13,32,44,60-tetrahydroxy-3,23-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

13,32,44,60-tetrahydroxy-3,23-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 118912090) has the molecular formula C52H68N16O18 and a molecular weight of 1205.21 g/mol. Its IUPAC name is 13,32,44,60-tetrahydroxy-3,23-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 Name13,32,44,60-tetrahydroxy-3,23-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 CID118912090
Molecular FormulaC52H68N16O18
Molecular Weight1205.21 g/mol
Exact Mass1204.49
IUPAC Name13,32,44,60-tetrahydroxy-3,23-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
SMILESO=C1NCCN2CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(CCCOCN3CCNC(=O)c4ccc(n(O)c4=O)C(=O)NCCN(CCNC(=O)c4ccc(n(O)c4=O)C(=O)NCC3)CCOCC2)CCNC(=O)c2ccc1c(=O)n2O
InChIInChI=1S/C52H68N16O18/c69-41-33-2-7-38(66(82)49(33)77)46(74)58-14-23-62-21-11-54-42(70)34-3-6-37(65(81)50(34)78)45(73)57-13-20-61(19-10-53-41)18-1-29-86-32-64-25-16-56-44(72)36-5-8-39(67(83)52(36)80)47(75)59-15-24-63(28-31-85-30-27-62)22-12-55-43(71)35-4-9-40(68(84)51(35)79)48(76)60-17-26-64/h2-9,81-84H,1,10-32H2,(H,53,69)(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)(H,59,75)(H,60,76)
InChIKeyKEIOQYVMTIQGKJ-UHFFFAOYSA-N
XLogP-6.15
TPSA433.14 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.21
LogP ≤ 5-6.15
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 13,32,44,60-tetrahydroxy-3,23-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 13,32,44,60-tetrahydroxy-3,23-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 13,32,44,60-tetrahydroxy-3,23-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 118912090) is 13,32,44,60-tetrahydroxy-3,23-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 13,32,44,60-tetrahydroxy-3,23-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 13,32,44,60-tetrahydroxy-3,23-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 O=C1NCCN2CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(CCCOCN3CCNC(=O)c4ccc(n(O)c4=O)C(=O)NCCN(CCNC(=O)c4ccc(n(O)c4=O)C(=O)NCC3)CCOCC2)CCNC(=O)c2ccc1c(=O)n2O.
What is the InChIKey of 13,32,44,60-tetrahydroxy-3,23-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 KEIOQYVMTIQGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68N16O18/c69-41-33-2-7-38(66(82)49(33)77)46(74)58-14-23-62-21-11-54-42(70)34-3-6-37(65(81)50(34)78)45(73)57-13-20-61(19-10-53-41)18-1-29-86-32-64-25-16-56-44(72)36-5-8-39(67(83)52(36)80)47(75)59-15-24-63(28-31-85-30-27-62)22-12-55-43(71)35-4-9-40(68(84)51(35)79)48(76)60-17-26-64/h2-9,81-84H,1,10-32H2,(H,53,69)(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)(H,59,75)(H,60,76).
What are the key properties of 13,32,44,60-tetrahydroxy-3,23-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?
13,32,44,60-tetrahydroxy-3,23-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 1205.21 g/mol, XLogP of -6.15, 0 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 13,32,44,60-tetrahydroxy-3,23-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 118912090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).