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

C53H70N16O17 — CID 122660781

IUPAC13,32,44-trihydroxy-60-methyl-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
SMILESCn1c2ccc(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/C53H70N16O17/c1-62-38-6-2-34(50(62)78)42(70)54-10-18-64-23-15-59-47(75)39-7-3-35(51(79)67(39)82)43(71)55-11-19-63(22-14-58-46(38)74)26-30-85-32-28-65-20-12-56-44(72)36-4-9-41(69(84)52(36)80)49(77)61-17-25-66(29-33-86-31-27-64)21-13-57-45(73)37-5-8-40(68(83)53(37)81)48(76)60-16-24-65/h2-9,82-84H,10-33H2,1H3,(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)(H,59,75)(H,60,76)(H,61,77)
InChIKeyZJBJEWSXXOEQRH-UHFFFAOYSA-N
MW1203.24 g/mol
LogP-6.20
Rot. Bonds

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

13,32,44-trihydroxy-60-methyl-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 122660781) has the molecular formula C53H70N16O17 and a molecular weight of 1203.24 g/mol. Its IUPAC name is 13,32,44-trihydroxy-60-methyl-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 Name13,32,44-trihydroxy-60-methyl-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 CID122660781
Molecular FormulaC53H70N16O17
Molecular Weight1203.24 g/mol
Exact Mass1202.51
IUPAC Name13,32,44-trihydroxy-60-methyl-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
SMILESCn1c2ccc(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/C53H70N16O17/c1-62-38-6-2-34(50(62)78)42(70)54-10-18-64-23-15-59-47(75)39-7-3-35(51(79)67(39)82)43(71)55-11-19-63(22-14-58-46(38)74)26-30-85-32-28-65-20-12-56-44(72)36-4-9-41(69(84)52(36)80)49(77)61-17-25-66(29-33-86-31-27-64)21-13-57-45(73)37-5-8-40(68(83)53(37)81)48(76)60-16-24-65/h2-9,82-84H,10-33H2,1H3,(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)(H,59,75)(H,60,76)(H,61,77)
InChIKeyZJBJEWSXXOEQRH-UHFFFAOYSA-N
XLogP-6.20
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 ≤ 5-6.20
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 13,32,44-trihydroxy-60-methyl-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-[2-[bis[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-hydroxy-6-oxopyridine-2-carboxamide
CID 59148971
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
6-(4-Aminobutyl)-10,27,38,55-tetrahydroxy-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,13,24,26,29,36,39,41,52,54,57-dodecone
CID 118907061
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
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

Frequently Asked Questions

What is the IUPAC name of 13,32,44-trihydroxy-60-methyl-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 13,32,44-trihydroxy-60-methyl-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 122660781) is 13,32,44-trihydroxy-60-methyl-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 13,32,44-trihydroxy-60-methyl-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 13,32,44-trihydroxy-60-methyl-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 Cn1c2ccc(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 13,32,44-trihydroxy-60-methyl-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 ZJBJEWSXXOEQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H70N16O17/c1-62-38-6-2-34(50(62)78)42(70)54-10-18-64-23-15-59-47(75)39-7-3-35(51(79)67(39)82)43(71)55-11-19-63(22-14-58-46(38)74)26-30-85-32-28-65-20-12-56-44(72)36-4-9-41(69(84)52(36)80)49(77)61-17-25-66(29-33-86-31-27-64)21-13-57-45(73)37-5-8-40(68(83)53(37)81)48(76)60-16-24-65/h2-9,82-84H,10-33H2,1H3,(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 13,32,44-trihydroxy-60-methyl-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?
13,32,44-trihydroxy-60-methyl-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 1203.24 g/mol, XLogP of -6.20, 0 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 13,32,44-trihydroxy-60-methyl-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 122660781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).