13-butoxy-32,44,60-trihydroxy-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

C56H76N16O18 — CID 118912073

IUPAC13-butoxy-32,44,60-trihydroxy-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
SMILESCCCCOn1c2ccc(c1=O)C(=O)NCCN1CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(CCNC2=O)CCOCCN2CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCCN(CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCC2)CCOCC1
InChIInChI=1S/C56H76N16O18/c1-2-3-32-90-72-44-11-7-40(56(72)84)48(76)60-15-23-67-26-18-63-51(79)43-10-6-39(55(83)71(43)87)47(75)59-14-22-68(27-19-64-52(44)80)31-36-89-34-29-66-21-13-58-46(74)38-5-8-41(69(85)54(38)82)49(77)61-16-24-65(28-33-88-35-30-67)20-12-57-45(73)37-4-9-42(70(86)53(37)81)50(78)62-17-25-66/h4-11,85-87H,2-3,12-36H2,1H3,(H,57,73)(H,58,74)(H,59,75)(H,60,76)(H,61,77)(H,62,78)(H,63,79)(H,64,80)
InChIKeyNSTYYEQAUFQMIO-UHFFFAOYSA-N
MW1261.32 g/mol
LogP-5.51
Rot. Bonds4

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

13-butoxy-32,44,60-trihydroxy-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 118912073) has the molecular formula C56H76N16O18 and a molecular weight of 1261.32 g/mol. Its IUPAC name is 13-butoxy-32,44,60-trihydroxy-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 Name13-butoxy-32,44,60-trihydroxy-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 CID118912073
Molecular FormulaC56H76N16O18
Molecular Weight1261.32 g/mol
Exact Mass1260.55
IUPAC Name13-butoxy-32,44,60-trihydroxy-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
SMILESCCCCOn1c2ccc(c1=O)C(=O)NCCN1CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(CCNC2=O)CCOCCN2CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCCN(CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCC2)CCOCC1
InChIInChI=1S/C56H76N16O18/c1-2-3-32-90-72-44-11-7-40(56(72)84)48(76)60-15-23-67-26-18-63-51(79)43-10-6-39(55(83)71(43)87)47(75)59-14-22-68(27-19-64-52(44)80)31-36-89-34-29-66-21-13-58-46(74)38-5-8-41(69(85)54(38)82)49(77)61-16-24-65(28-33-88-35-30-67)20-12-57-45(73)37-4-9-42(70(86)53(37)81)50(78)62-17-25-66/h4-11,85-87H,2-3,12-36H2,1H3,(H,57,73)(H,58,74)(H,59,75)(H,60,76)(H,61,77)(H,62,78)(H,63,79)(H,64,80)
InChIKeyNSTYYEQAUFQMIO-UHFFFAOYSA-N
XLogP-5.51
TPSA422.14 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds4
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.32
LogP ≤ 5-5.51
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 13-butoxy-32,44,60-trihydroxy-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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Related Compounds

N-[2-[2-[2-[bis[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]amino]ethoxy]ethyl-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-hydroxy-6-oxopyridine-2-carboxamide
CID 59148993
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 88864805
10,29,41,57-Tetrahydroxy-20-oxa-1,4,7,10,14,17,23,26,29,33,38,41,45,54,57,61-hexadecazaheptacyclo[21.12.12.124,17.29,12.228,31.240,43.256,59]heptahexaconta-9(65),12(64),28(51),31(50),40(49),43(48),56(67),59(66)-octaene-8,11,13,27,30,32,39,42,44,55,58,60-dodecone
CID 88864807
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
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
5-[2-[2-[Bis[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethyl-[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-1-butoxy-6-oxopyridine-2-carboxylic acid
CID 88864825
N-[2-[2-[2-[bis[2-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]ethyl]amino]ethoxy]ethyl-[2-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-butoxy-6-oxopyridine-2-carboxamide
CID 89109025
N-[2-[2-[2-[2-[bis[2-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-butoxy-6-oxopyridine-2-carboxamide
CID 89109027
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
N-[3-[4-[[(3S)-4-[2-(2-aminoethoxy)ethylamino]-3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-4-oxobutyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide
CID 121449709
6-[2-(12,26-Dihydroxy-19-methyl-2,10,13,15,23,25-hexaoxo-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl)ethyl]-12,26-dihydroxy-4,19-dimethyl-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone
CID 122450487
4-(4-Aminobutyl)-6-[2-[12,26-dihydroxy-2,10,13,15,23,25-hexaoxo-19-[2-(2-propoxyethoxy)ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl]ethyl]-12,26-dihydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone
CID 122450561

Frequently Asked Questions

What is the IUPAC name of 13-butoxy-32,44,60-trihydroxy-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 13-butoxy-32,44,60-trihydroxy-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 118912073) is 13-butoxy-32,44,60-trihydroxy-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 13-butoxy-32,44,60-trihydroxy-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 13-butoxy-32,44,60-trihydroxy-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 CCCCOn1c2ccc(c1=O)C(=O)NCCN1CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(CCNC2=O)CCOCCN2CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCCN(CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCC2)CCOCC1.
What is the InChIKey of 13-butoxy-32,44,60-trihydroxy-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 NSTYYEQAUFQMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76N16O18/c1-2-3-32-90-72-44-11-7-40(56(72)84)48(76)60-15-23-67-26-18-63-51(79)43-10-6-39(55(83)71(43)87)47(75)59-14-22-68(27-19-64-52(44)80)31-36-89-34-29-66-21-13-58-46(74)38-5-8-41(69(85)54(38)82)49(77)61-16-24-65(28-33-88-35-30-67)20-12-57-45(73)37-4-9-42(70(86)53(37)81)50(78)62-17-25-66/h4-11,85-87H,2-3,12-36H2,1H3,(H,57,73)(H,58,74)(H,59,75)(H,60,76)(H,61,77)(H,62,78)(H,63,79)(H,64,80).
What are the key properties of 13-butoxy-32,44,60-trihydroxy-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?
13-butoxy-32,44,60-trihydroxy-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 1261.32 g/mol, XLogP of -5.51, 4 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 13-butoxy-32,44,60-trihydroxy-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 118912073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).