3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone

C44H50N6O8 — CID 11803408

IUPAC3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone
SMILESO=C1COc2c3cccc2Cc2cccc4c2OCC(=O)NCCNC(=O)COc2c(cccc2Cc2cccc(c2OCC(=O)NCCNCCNCCN1)C4)C3
InChIInChI=1S/C44H50N6O8/c51-37-25-55-41-29-5-1-6-30(41)22-34-10-4-12-36-24-32-8-2-7-31(42(32)56-26-38(52)48-18-16-46-14-13-45-15-17-47-37)23-35-11-3-9-33(21-29)43(35)57-27-39(53)49-19-20-50-40(54)28-58-44(34)36/h1-12,45-46H,13-28H2,(H,47,51)(H,48,52)(H,49,53)(H,50,54)
InChIKeyVOKIBVRPWKJGRI-UHFFFAOYSA-N
MW790.92 g/mol
LogP1.55
Rot. Bonds

About 3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone

3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone (PubChem CID 11803408) has the molecular formula C44H50N6O8 and a molecular weight of 790.92 g/mol. Its IUPAC name is 3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone.

Molecular Properties

Compound Name3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone
PubChem CID11803408
Molecular FormulaC44H50N6O8
Molecular Weight790.92 g/mol
Exact Mass790.37
IUPAC Name3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone
SMILESO=C1COc2c3cccc2Cc2cccc4c2OCC(=O)NCCNC(=O)COc2c(cccc2Cc2cccc(c2OCC(=O)NCCNCCNCCN1)C4)C3
InChIInChI=1S/C44H50N6O8/c51-37-25-55-41-29-5-1-6-30(41)22-34-10-4-12-36-24-32-8-2-7-31(42(32)56-26-38(52)48-18-16-46-14-13-45-15-17-47-37)23-35-11-3-9-33(21-29)43(35)57-27-39(53)49-19-20-50-40(54)28-58-44(34)36/h1-12,45-46H,13-28H2,(H,47,51)(H,48,52)(H,49,53)(H,50,54)
InChIKeyVOKIBVRPWKJGRI-UHFFFAOYSA-N
XLogP1.55
TPSA177.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.92
LogP ≤ 51.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone
CID 100982458
37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione
CID 177463511
2,14-dioxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-4,12-dione
CID 100915374
38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione
CID 10770659
3,16-dioxa-9,10-dithia-6,13-diazahexacyclo[16.15.7.124,28.135,39.02,30.017,22]dotetraconta-1(33),2(30),17(22),18,20,24,27,31,35,38-decaene-5,14,26,37,41,42-hexone
CID 102016528
39,40-dihydroxy-9,35-bis(pyridin-3-yldiazenyl)-19,30-dioxa-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaene-21,28-dione
CID 136722254
3,9,15,21,27,45-hexatert-butyl-49,50,51,52-tetrahydroxy-31,40-dioxa-34,37-diazaoctacyclo[27.12.7.17,11.113,17.119,23.143,47.05,41.025,30]dopentaconta-1,3,5(41),7,9,11(52),13,15,17(51),19(50),20,22,25(30),26,28,43,45,47(49)-octadecaene-33,38-dione
CID 101031082
9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane
CID 145093037
3,9,15,23',29',34,35',40'-octatert-butyl-38,39,44',45'-tetrahydroxyspiro[19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-24,11'-3,19-dioxa-6,9,13,16-tetrazahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaene]-5',17',21,27-tetrone
CID 102036450
2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione
CID 102178330
tert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate
CID 10818855
3,9,24,30-tetratert-butyl-13,20,34,41-tetraoxa-16,37-diazaheptacyclo[30.10.1.111,22.05,42.07,12.021,26.028,33]tetratetraconta-1,3,5(42),7(12),8,10,21(26),22,24,28(33),29,31-dodecaene-15,36-dione
CID 15833029

Frequently Asked Questions

What is the IUPAC name of 3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone?
The IUPAC name of 3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone (CID 11803408) is 3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone.
What is the SMILES notation for 3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone?
The canonical SMILES for 3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone is O=C1COc2c3cccc2Cc2cccc4c2OCC(=O)NCCNC(=O)COc2c(cccc2Cc2cccc(c2OCC(=O)NCCNCCNCCN1)C4)C3.
What is the InChIKey of 3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone?
The InChIKey is VOKIBVRPWKJGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N6O8/c51-37-25-55-41-29-5-1-6-30(41)22-34-10-4-12-36-24-32-8-2-7-31(42(32)56-26-38(52)48-18-16-46-14-13-45-15-17-47-37)23-35-11-3-9-33(21-29)43(35)57-27-39(53)49-19-20-50-40(54)28-58-44(34)36/h1-12,45-46H,13-28H2,(H,47,51)(H,48,52)(H,49,53)(H,50,54).
What are the key properties of 3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone?
3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone has a molecular weight of 790.92 g/mol, XLogP of 1.55, 0 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone is sourced from PubChem (CID 11803408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).