32,44,60-trihydroxy-13-methyl-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

C53H70N16O17 — CID 88864808

IUPAC32,44,60-trihydroxy-13-methyl-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
SMILESCn1c2ccc(c1=O)C(=O)NCCN1CCNC(=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)CCOCC1)CCNC2=O
InChIInChI=1S/C53H70N16O17/c1-62-38-7-3-34(50(62)78)42(70)54-12-22-64-24-15-59-47(75)39-8-4-35(51(79)67(39)82)43(71)55-11-20-63(21-14-58-46(38)74)19-2-30-86-33-66-26-17-57-45(73)37-6-9-40(68(83)53(37)81)48(76)60-16-25-65(29-32-85-31-28-64)23-13-56-44(72)36-5-10-41(69(84)52(36)80)49(77)61-18-27-66/h3-10,82-84H,2,11-33H2,1H3,(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)(H,59,75)(H,60,76)(H,61,77)
InChIKeyZMVRTOFTCNQCGS-UHFFFAOYSA-N
MW1203.24 g/mol
LogP-5.85
Rot. Bonds

About 32,44,60-trihydroxy-13-methyl-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

32,44,60-trihydroxy-13-methyl-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 88864808) has the molecular formula C53H70N16O17 and a molecular weight of 1203.24 g/mol. Its IUPAC name is 32,44,60-trihydroxy-13-methyl-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 Name32,44,60-trihydroxy-13-methyl-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 CID88864808
Molecular FormulaC53H70N16O17
Molecular Weight1203.24 g/mol
Exact Mass1202.51
IUPAC Name32,44,60-trihydroxy-13-methyl-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
SMILESCn1c2ccc(c1=O)C(=O)NCCN1CCNC(=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)CCOCC1)CCNC2=O
InChIInChI=1S/C53H70N16O17/c1-62-38-7-3-34(50(62)78)42(70)54-12-22-64-24-15-59-47(75)39-8-4-35(51(79)67(39)82)43(71)55-11-20-63(21-14-58-46(38)74)19-2-30-86-33-66-26-17-57-45(73)37-6-9-40(68(83)53(37)81)48(76)60-16-25-65(29-32-85-31-28-64)23-13-56-44(72)36-5-10-41(69(84)52(36)80)49(77)61-18-27-66/h3-10,82-84H,2,11-33H2,1H3,(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)(H,59,75)(H,60,76)(H,61,77)
InChIKeyZMVRTOFTCNQCGS-UHFFFAOYSA-N
XLogP-5.85
TPSA412.91 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.24
LogP ≤ 5-5.85
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 32,44,60-trihydroxy-13-methyl-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 32,44,60-trihydroxy-13-methyl-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 32,44,60-trihydroxy-13-methyl-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 88864808) is 32,44,60-trihydroxy-13-methyl-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 32,44,60-trihydroxy-13-methyl-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 32,44,60-trihydroxy-13-methyl-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 Cn1c2ccc(c1=O)C(=O)NCCN1CCNC(=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)CCOCC1)CCNC2=O.
What is the InChIKey of 32,44,60-trihydroxy-13-methyl-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 ZMVRTOFTCNQCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H70N16O17/c1-62-38-7-3-34(50(62)78)42(70)54-12-22-64-24-15-59-47(75)39-8-4-35(51(79)67(39)82)43(71)55-11-20-63(21-14-58-46(38)74)19-2-30-86-33-66-26-17-57-45(73)37-6-9-40(68(83)53(37)81)48(76)60-16-25-65(29-32-85-31-28-64)23-13-56-44(72)36-5-10-41(69(84)52(36)80)49(77)61-18-27-66/h3-10,82-84H,2,11-33H2,1H3,(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)(H,59,75)(H,60,76)(H,61,77).
What are the key properties of 32,44,60-trihydroxy-13-methyl-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?
32,44,60-trihydroxy-13-methyl-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 1203.24 g/mol, XLogP of -5.85, 0 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 32,44,60-trihydroxy-13-methyl-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 88864808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).