19,37-dimethyl-23,26,31,34-tetra(propan-2-yl)-2,10,18,21,24,27,30,32,35-nonazahexacyclo[18.10.6.12,29.14,8.112,16.018,22]nonatriaconta-1(30),4,6,8(39),12(38),13,15,19,21,29(37)-decaene-25,28,33,36-tetrone

C44H59N9O4 — CID 102324816

IUPAC19,37-dimethyl-23,26,31,34-tetra(propan-2-yl)-2,10,18,21,24,27,30,32,35-nonazahexacyclo[18.10.6.12,29.14,8.112,16.018,22]nonatriaconta-1(30),4,6,8(39),12(38),13,15,19,21,29(37)-decaene-25,28,33,36-tetrone
SMILESCc1c2nc3n1Cc1cccc(c1)CNCc1cccc(c1)Cn1c(nc(c1C)C(=O)NC(C(C)C)C(=O)NC3C(C)C)C(C(C)C)NC(=O)C(C(C)C)NC2=O
InChIInChI=1S/C44H59N9O4/c1-23(2)33-39-46-37-27(9)52(39)21-31-15-11-13-29(17-31)19-45-20-30-14-12-16-32(18-30)22-53-28(10)38(44(57)50-35(25(5)6)41(54)48-33)47-40(53)34(24(3)4)49-42(55)36(26(7)8)51-43(37)56/h11-18,23-26,33-36,45H,19-22H2,1-10H3,(H,48,54)(H,49,55)(H,50,57)(H,51,56)
InChIKeyCPAYJTYPWSDMKD-UHFFFAOYSA-N
MW778.02 g/mol
LogP5.25
Rot. Bonds4

About 19,37-dimethyl-23,26,31,34-tetra(propan-2-yl)-2,10,18,21,24,27,30,32,35-nonazahexacyclo[18.10.6.12,29.14,8.112,16.018,22]nonatriaconta-1(30),4,6,8(39),12(38),13,15,19,21,29(37)-decaene-25,28,33,36-tetrone

19,37-dimethyl-23,26,31,34-tetra(propan-2-yl)-2,10,18,21,24,27,30,32,35-nonazahexacyclo[18.10.6.12,29.14,8.112,16.018,22]nonatriaconta-1(30),4,6,8(39),12(38),13,15,19,21,29(37)-decaene-25,28,33,36-tetrone (PubChem CID 102324816) has the molecular formula C44H59N9O4 and a molecular weight of 778.02 g/mol. Its IUPAC name is 19,37-dimethyl-23,26,31,34-tetra(propan-2-yl)-2,10,18,21,24,27,30,32,35-nonazahexacyclo[18.10.6.12,29.14,8.112,16.018,22]nonatriaconta-1(30),4,6,8(39),12(38),13,15,19,21,29(37)-decaene-25,28,33,36-tetrone.

Molecular Properties

Compound Name19,37-dimethyl-23,26,31,34-tetra(propan-2-yl)-2,10,18,21,24,27,30,32,35-nonazahexacyclo[18.10.6.12,29.14,8.112,16.018,22]nonatriaconta-1(30),4,6,8(39),12(38),13,15,19,21,29(37)-decaene-25,28,33,36-tetrone
PubChem CID102324816
Molecular FormulaC44H59N9O4
Molecular Weight778.02 g/mol
Exact Mass777.47
IUPAC Name19,37-dimethyl-23,26,31,34-tetra(propan-2-yl)-2,10,18,21,24,27,30,32,35-nonazahexacyclo[18.10.6.12,29.14,8.112,16.018,22]nonatriaconta-1(30),4,6,8(39),12(38),13,15,19,21,29(37)-decaene-25,28,33,36-tetrone
SMILESCc1c2nc3n1Cc1cccc(c1)CNCc1cccc(c1)Cn1c(nc(c1C)C(=O)NC(C(C)C)C(=O)NC3C(C)C)C(C(C)C)NC(=O)C(C(C)C)NC2=O
InChIInChI=1S/C44H59N9O4/c1-23(2)33-39-46-37-27(9)52(39)21-31-15-11-13-29(17-31)19-45-20-30-14-12-16-32(18-30)22-53-28(10)38(44(57)50-35(25(5)6)41(54)48-33)47-40(53)34(24(3)4)49-42(55)36(26(7)8)51-43(37)56/h11-18,23-26,33-36,45H,19-22H2,1-10H3,(H,48,54)(H,49,55)(H,50,57)(H,51,56)
InChIKeyCPAYJTYPWSDMKD-UHFFFAOYSA-N
XLogP5.25
TPSA164.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.02
LogP ≤ 55.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 19,37-dimethyl-23,26,31,34-tetra(propan-2-yl)-2,10,18,21,24,27,30,32,35-nonazahexacyclo[18.10.6.12,29.14,8.112,16.018,22]nonatriaconta-1(30),4,6,8(39),12(38),13,15,19,21,29(37)-decaene-25,28,33,36-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,37-dimethyl-23,26,31,34-tetra(propan-2-yl)-2,10,18,21,24,27,30,32,35-nonazahexacyclo[18.10.6.12,29.14,8.112,16.018,22]nonatriaconta-1(30),4,6,8(39),12(38),13,15,19,21,29(37)-decaene-25,28,33,36-tetrone?
The IUPAC name of 19,37-dimethyl-23,26,31,34-tetra(propan-2-yl)-2,10,18,21,24,27,30,32,35-nonazahexacyclo[18.10.6.12,29.14,8.112,16.018,22]nonatriaconta-1(30),4,6,8(39),12(38),13,15,19,21,29(37)-decaene-25,28,33,36-tetrone (CID 102324816) is 19,37-dimethyl-23,26,31,34-tetra(propan-2-yl)-2,10,18,21,24,27,30,32,35-nonazahexacyclo[18.10.6.12,29.14,8.112,16.018,22]nonatriaconta-1(30),4,6,8(39),12(38),13,15,19,21,29(37)-decaene-25,28,33,36-tetrone.
What is the SMILES notation for 19,37-dimethyl-23,26,31,34-tetra(propan-2-yl)-2,10,18,21,24,27,30,32,35-nonazahexacyclo[18.10.6.12,29.14,8.112,16.018,22]nonatriaconta-1(30),4,6,8(39),12(38),13,15,19,21,29(37)-decaene-25,28,33,36-tetrone?
The canonical SMILES for 19,37-dimethyl-23,26,31,34-tetra(propan-2-yl)-2,10,18,21,24,27,30,32,35-nonazahexacyclo[18.10.6.12,29.14,8.112,16.018,22]nonatriaconta-1(30),4,6,8(39),12(38),13,15,19,21,29(37)-decaene-25,28,33,36-tetrone is Cc1c2nc3n1Cc1cccc(c1)CNCc1cccc(c1)Cn1c(nc(c1C)C(=O)NC(C(C)C)C(=O)NC3C(C)C)C(C(C)C)NC(=O)C(C(C)C)NC2=O.
What is the InChIKey of 19,37-dimethyl-23,26,31,34-tetra(propan-2-yl)-2,10,18,21,24,27,30,32,35-nonazahexacyclo[18.10.6.12,29.14,8.112,16.018,22]nonatriaconta-1(30),4,6,8(39),12(38),13,15,19,21,29(37)-decaene-25,28,33,36-tetrone?
The InChIKey is CPAYJTYPWSDMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59N9O4/c1-23(2)33-39-46-37-27(9)52(39)21-31-15-11-13-29(17-31)19-45-20-30-14-12-16-32(18-30)22-53-28(10)38(44(57)50-35(25(5)6)41(54)48-33)47-40(53)34(24(3)4)49-42(55)36(26(7)8)51-43(37)56/h11-18,23-26,33-36,45H,19-22H2,1-10H3,(H,48,54)(H,49,55)(H,50,57)(H,51,56).
What are the key properties of 19,37-dimethyl-23,26,31,34-tetra(propan-2-yl)-2,10,18,21,24,27,30,32,35-nonazahexacyclo[18.10.6.12,29.14,8.112,16.018,22]nonatriaconta-1(30),4,6,8(39),12(38),13,15,19,21,29(37)-decaene-25,28,33,36-tetrone?
19,37-dimethyl-23,26,31,34-tetra(propan-2-yl)-2,10,18,21,24,27,30,32,35-nonazahexacyclo[18.10.6.12,29.14,8.112,16.018,22]nonatriaconta-1(30),4,6,8(39),12(38),13,15,19,21,29(37)-decaene-25,28,33,36-tetrone has a molecular weight of 778.02 g/mol, XLogP of 5.25, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 19,37-dimethyl-23,26,31,34-tetra(propan-2-yl)-2,10,18,21,24,27,30,32,35-nonazahexacyclo[18.10.6.12,29.14,8.112,16.018,22]nonatriaconta-1(30),4,6,8(39),12(38),13,15,19,21,29(37)-decaene-25,28,33,36-tetrone is sourced from PubChem (CID 102324816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).