(4S,9S,19S,24R,34S,39S,49R,54S)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),12(64),13,15,27(63),28,30,42,44,46(62),57,59-dodecaene

C52H76N12 — CID 24939617

IUPAC(4S,9S,19S,24R,34S,39S,49R,54S)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),12(64),13,15,27(63),28,30,42,44,46(62),57,59-dodecaene
SMILESc1cc2nc(c1)CN[C@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@H]1CCCC[C@@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@@H]1NCc1cccc(n1)CN[C@H]1CCCC[C@@H]1NC2
InChIInChI=1S/C52H76N12/c1-2-22-46-45(21-1)53-29-37-13-9-15-39(61-37)31-55-47-23-3-4-24-48(47)57-33-41-17-11-19-43(63-41)35-59-51-27-7-8-28-52(51)60-36-44-20-12-18-42(64-44)34-58-50-26-6-5-25-49(50)56-32-40-16-10-14-38(62-40)30-54-46/h9-20,45-60H,1-8,21-36H2/t45-,46-,47-,48+,49-,50+,51-,52-/m0/s1
InChIKeyPLBBWQZXGFSEMV-QIIVBMASSA-N
MW869.26 g/mol
LogP6.34
Rot. Bonds

About (4S,9S,19S,24R,34S,39S,49R,54S)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),12(64),13,15,27(63),28,30,42,44,46(62),57,59-dodecaene

(4S,9S,19S,24R,34S,39S,49R,54S)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),12(64),13,15,27(63),28,30,42,44,46(62),57,59-dodecaene (PubChem CID 24939617) has the molecular formula C52H76N12 and a molecular weight of 869.26 g/mol. Its IUPAC name is (4S,9S,19S,24R,34S,39S,49R,54S)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),12(64),13,15,27(63),28,30,42,44,46(62),57,59-dodecaene.

Molecular Properties

Compound Name(4S,9S,19S,24R,34S,39S,49R,54S)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),12(64),13,15,27(63),28,30,42,44,46(62),57,59-dodecaene
PubChem CID24939617
Molecular FormulaC52H76N12
Molecular Weight869.26 g/mol
Exact Mass868.63
IUPAC Name(4S,9S,19S,24R,34S,39S,49R,54S)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),12(64),13,15,27(63),28,30,42,44,46(62),57,59-dodecaene
SMILESc1cc2nc(c1)CN[C@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@H]1CCCC[C@@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@@H]1NCc1cccc(n1)CN[C@H]1CCCC[C@@H]1NC2
InChIInChI=1S/C52H76N12/c1-2-22-46-45(21-1)53-29-37-13-9-15-39(61-37)31-55-47-23-3-4-24-48(47)57-33-41-17-11-19-43(63-41)35-59-51-27-7-8-28-52(51)60-36-44-20-12-18-42(64-44)34-58-50-26-6-5-25-49(50)56-32-40-16-10-14-38(62-40)30-54-46/h9-20,45-60H,1-8,21-36H2/t45-,46-,47-,48+,49-,50+,51-,52-/m0/s1
InChIKeyPLBBWQZXGFSEMV-QIIVBMASSA-N
XLogP6.34
TPSA147.80 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500869.26
LogP ≤ 56.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (4S,9S,19S,24R,34S,39S,49R,54S)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),12(64),13,15,27(63),28,30,42,44,46(62),57,59-dodecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4S,9S,19S,24R,34S,39S,49R,54S)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),12(64),13,15,27(63),28,30,42,44,46(62),57,59-dodecaene?
The IUPAC name of (4S,9S,19S,24R,34S,39S,49R,54S)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),12(64),13,15,27(63),28,30,42,44,46(62),57,59-dodecaene (CID 24939617) is (4S,9S,19S,24R,34S,39S,49R,54S)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),12(64),13,15,27(63),28,30,42,44,46(62),57,59-dodecaene.
What is the SMILES notation for (4S,9S,19S,24R,34S,39S,49R,54S)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),12(64),13,15,27(63),28,30,42,44,46(62),57,59-dodecaene?
The canonical SMILES for (4S,9S,19S,24R,34S,39S,49R,54S)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),12(64),13,15,27(63),28,30,42,44,46(62),57,59-dodecaene is c1cc2nc(c1)CN[C@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@H]1CCCC[C@@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@@H]1NCc1cccc(n1)CN[C@H]1CCCC[C@@H]1NC2.
What is the InChIKey of (4S,9S,19S,24R,34S,39S,49R,54S)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),12(64),13,15,27(63),28,30,42,44,46(62),57,59-dodecaene?
The InChIKey is PLBBWQZXGFSEMV-QIIVBMASSA-N. The full InChI is InChI=1S/C52H76N12/c1-2-22-46-45(21-1)53-29-37-13-9-15-39(61-37)31-55-47-23-3-4-24-48(47)57-33-41-17-11-19-43(63-41)35-59-51-27-7-8-28-52(51)60-36-44-20-12-18-42(64-44)34-58-50-26-6-5-25-49(50)56-32-40-16-10-14-38(62-40)30-54-46/h9-20,45-60H,1-8,21-36H2/t45-,46-,47-,48+,49-,50+,51-,52-/m0/s1.
What are the key properties of (4S,9S,19S,24R,34S,39S,49R,54S)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),12(64),13,15,27(63),28,30,42,44,46(62),57,59-dodecaene?
(4S,9S,19S,24R,34S,39S,49R,54S)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),12(64),13,15,27(63),28,30,42,44,46(62),57,59-dodecaene has a molecular weight of 869.26 g/mol, XLogP of 6.34, 0 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9S,19S,24R,34S,39S,49R,54S)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),12(64),13,15,27(63),28,30,42,44,46(62),57,59-dodecaene is sourced from PubChem (CID 24939617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).