(16R,19S,38S,41R)-14,21,36,43-tetrabutoxy-6,28-dinitro-46,49-dioxa-2,11,24,33,45,47,48,50-octazatridecacyclo[32.10.1.13,10.112,23.116,19.125,32.138,41.04,9.013,22.015,20.026,31.035,44.037,42]pentaconta-1(44),2,4(9),5,7,10(50),11,13(22),14,17,20,23,25(47),26(31),27,29,32,34,36,39,42-henicosaene

C56H52N10O10 — CID 22836954

IUPAC(16R,19S,38S,41R)-14,21,36,43-tetrabutoxy-6,28-dinitro-46,49-dioxa-2,11,24,33,45,47,48,50-octazatridecacyclo[32.10.1.13,10.112,23.116,19.125,32.138,41.04,9.013,22.015,20.026,31.035,44.037,42]pentaconta-1(44),2,4(9),5,7,10(50),11,13(22),14,17,20,23,25(47),26(31),27,29,32,34,36,39,42-henicosaene
SMILESCCCCOc1c2c(c(OCCCC)c3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c13)-c1cc([N+](=O)[O-])ccc1-7)c1c(OCCCC)c3c(c(OCCCC)c61)[C@H]1C=C[C@@H]3O1)-c1cc([N+](=O)[O-])ccc1-5)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C56H52N10O10/c1-5-9-21-71-45-37-33-17-19-35(75-33)39(37)47(73-23-11-7-3)43-41(45)53-59-49-29-15-13-27(65(67)68)25-31(29)52(57-49)62-56-44-42(46(72-22-10-6-2)38-34-18-20-36(76-34)40(38)48(44)74-24-12-8-4)54(64-56)60-50-30-16-14-28(66(69)70)26-32(30)51(58-50)61-55(43)63-53/h13-20,25-26,33-36H,5-12,21-24H2,1-4H3,(H2,57,58,59,60,61,62,63,64)/t33-,34+,35+,36-
InChIKeyGPLHZMKBSGJGFS-IYMPVJEUSA-N
MW1025.09 g/mol
LogP12.77
Rot. Bonds18

About (16R,19S,38S,41R)-14,21,36,43-tetrabutoxy-6,28-dinitro-46,49-dioxa-2,11,24,33,45,47,48,50-octazatridecacyclo[32.10.1.13,10.112,23.116,19.125,32.138,41.04,9.013,22.015,20.026,31.035,44.037,42]pentaconta-1(44),2,4(9),5,7,10(50),11,13(22),14,17,20,23,25(47),26(31),27,29,32,34,36,39,42-henicosaene

(16R,19S,38S,41R)-14,21,36,43-tetrabutoxy-6,28-dinitro-46,49-dioxa-2,11,24,33,45,47,48,50-octazatridecacyclo[32.10.1.13,10.112,23.116,19.125,32.138,41.04,9.013,22.015,20.026,31.035,44.037,42]pentaconta-1(44),2,4(9),5,7,10(50),11,13(22),14,17,20,23,25(47),26(31),27,29,32,34,36,39,42-henicosaene (PubChem CID 22836954) has the molecular formula C56H52N10O10 and a molecular weight of 1025.09 g/mol. Its IUPAC name is (16R,19S,38S,41R)-14,21,36,43-tetrabutoxy-6,28-dinitro-46,49-dioxa-2,11,24,33,45,47,48,50-octazatridecacyclo[32.10.1.13,10.112,23.116,19.125,32.138,41.04,9.013,22.015,20.026,31.035,44.037,42]pentaconta-1(44),2,4(9),5,7,10(50),11,13(22),14,17,20,23,25(47),26(31),27,29,32,34,36,39,42-henicosaene.

Molecular Properties

Compound Name(16R,19S,38S,41R)-14,21,36,43-tetrabutoxy-6,28-dinitro-46,49-dioxa-2,11,24,33,45,47,48,50-octazatridecacyclo[32.10.1.13,10.112,23.116,19.125,32.138,41.04,9.013,22.015,20.026,31.035,44.037,42]pentaconta-1(44),2,4(9),5,7,10(50),11,13(22),14,17,20,23,25(47),26(31),27,29,32,34,36,39,42-henicosaene
PubChem CID22836954
Molecular FormulaC56H52N10O10
Molecular Weight1025.09 g/mol
Exact Mass1024.39
IUPAC Name(16R,19S,38S,41R)-14,21,36,43-tetrabutoxy-6,28-dinitro-46,49-dioxa-2,11,24,33,45,47,48,50-octazatridecacyclo[32.10.1.13,10.112,23.116,19.125,32.138,41.04,9.013,22.015,20.026,31.035,44.037,42]pentaconta-1(44),2,4(9),5,7,10(50),11,13(22),14,17,20,23,25(47),26(31),27,29,32,34,36,39,42-henicosaene
SMILESCCCCOc1c2c(c(OCCCC)c3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c13)-c1cc([N+](=O)[O-])ccc1-7)c1c(OCCCC)c3c(c(OCCCC)c61)[C@H]1C=C[C@@H]3O1)-c1cc([N+](=O)[O-])ccc1-5)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C56H52N10O10/c1-5-9-21-71-45-37-33-17-19-35(75-33)39(37)47(73-23-11-7-3)43-41(45)53-59-49-29-15-13-27(65(67)68)25-31(29)52(57-49)62-56-44-42(46(72-22-10-6-2)38-34-18-20-36(76-34)40(38)48(44)74-24-12-8-4)54(64-56)60-50-30-16-14-28(66(69)70)26-32(30)51(58-50)61-55(43)63-53/h13-20,25-26,33-36H,5-12,21-24H2,1-4H3,(H2,57,58,59,60,61,62,63,64)/t33-,34+,35+,36-
InChIKeyGPLHZMKBSGJGFS-IYMPVJEUSA-N
XLogP12.77
TPSA250.58 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.09
LogP ≤ 512.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (16R,19S,38S,41R)-14,21,36,43-tetrabutoxy-6,28-dinitro-46,49-dioxa-2,11,24,33,45,47,48,50-octazatridecacyclo[32.10.1.13,10.112,23.116,19.125,32.138,41.04,9.013,22.015,20.026,31.035,44.037,42]pentaconta-1(44),2,4(9),5,7,10(50),11,13(22),14,17,20,23,25(47),26(31),27,29,32,34,36,39,42-henicosaene with MolForge

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Related Compounds

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6,7,15,16,24,25-hexadodecoxy-33-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene
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Frequently Asked Questions

What is the IUPAC name of (16R,19S,38S,41R)-14,21,36,43-tetrabutoxy-6,28-dinitro-46,49-dioxa-2,11,24,33,45,47,48,50-octazatridecacyclo[32.10.1.13,10.112,23.116,19.125,32.138,41.04,9.013,22.015,20.026,31.035,44.037,42]pentaconta-1(44),2,4(9),5,7,10(50),11,13(22),14,17,20,23,25(47),26(31),27,29,32,34,36,39,42-henicosaene?
The IUPAC name of (16R,19S,38S,41R)-14,21,36,43-tetrabutoxy-6,28-dinitro-46,49-dioxa-2,11,24,33,45,47,48,50-octazatridecacyclo[32.10.1.13,10.112,23.116,19.125,32.138,41.04,9.013,22.015,20.026,31.035,44.037,42]pentaconta-1(44),2,4(9),5,7,10(50),11,13(22),14,17,20,23,25(47),26(31),27,29,32,34,36,39,42-henicosaene (CID 22836954) is (16R,19S,38S,41R)-14,21,36,43-tetrabutoxy-6,28-dinitro-46,49-dioxa-2,11,24,33,45,47,48,50-octazatridecacyclo[32.10.1.13,10.112,23.116,19.125,32.138,41.04,9.013,22.015,20.026,31.035,44.037,42]pentaconta-1(44),2,4(9),5,7,10(50),11,13(22),14,17,20,23,25(47),26(31),27,29,32,34,36,39,42-henicosaene.
What is the SMILES notation for (16R,19S,38S,41R)-14,21,36,43-tetrabutoxy-6,28-dinitro-46,49-dioxa-2,11,24,33,45,47,48,50-octazatridecacyclo[32.10.1.13,10.112,23.116,19.125,32.138,41.04,9.013,22.015,20.026,31.035,44.037,42]pentaconta-1(44),2,4(9),5,7,10(50),11,13(22),14,17,20,23,25(47),26(31),27,29,32,34,36,39,42-henicosaene?
The canonical SMILES for (16R,19S,38S,41R)-14,21,36,43-tetrabutoxy-6,28-dinitro-46,49-dioxa-2,11,24,33,45,47,48,50-octazatridecacyclo[32.10.1.13,10.112,23.116,19.125,32.138,41.04,9.013,22.015,20.026,31.035,44.037,42]pentaconta-1(44),2,4(9),5,7,10(50),11,13(22),14,17,20,23,25(47),26(31),27,29,32,34,36,39,42-henicosaene is CCCCOc1c2c(c(OCCCC)c3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c13)-c1cc([N+](=O)[O-])ccc1-7)c1c(OCCCC)c3c(c(OCCCC)c61)[C@H]1C=C[C@@H]3O1)-c1cc([N+](=O)[O-])ccc1-5)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (16R,19S,38S,41R)-14,21,36,43-tetrabutoxy-6,28-dinitro-46,49-dioxa-2,11,24,33,45,47,48,50-octazatridecacyclo[32.10.1.13,10.112,23.116,19.125,32.138,41.04,9.013,22.015,20.026,31.035,44.037,42]pentaconta-1(44),2,4(9),5,7,10(50),11,13(22),14,17,20,23,25(47),26(31),27,29,32,34,36,39,42-henicosaene?
The InChIKey is GPLHZMKBSGJGFS-IYMPVJEUSA-N. The full InChI is InChI=1S/C56H52N10O10/c1-5-9-21-71-45-37-33-17-19-35(75-33)39(37)47(73-23-11-7-3)43-41(45)53-59-49-29-15-13-27(65(67)68)25-31(29)52(57-49)62-56-44-42(46(72-22-10-6-2)38-34-18-20-36(76-34)40(38)48(44)74-24-12-8-4)54(64-56)60-50-30-16-14-28(66(69)70)26-32(30)51(58-50)61-55(43)63-53/h13-20,25-26,33-36H,5-12,21-24H2,1-4H3,(H2,57,58,59,60,61,62,63,64)/t33-,34+,35+,36-.
What are the key properties of (16R,19S,38S,41R)-14,21,36,43-tetrabutoxy-6,28-dinitro-46,49-dioxa-2,11,24,33,45,47,48,50-octazatridecacyclo[32.10.1.13,10.112,23.116,19.125,32.138,41.04,9.013,22.015,20.026,31.035,44.037,42]pentaconta-1(44),2,4(9),5,7,10(50),11,13(22),14,17,20,23,25(47),26(31),27,29,32,34,36,39,42-henicosaene?
(16R,19S,38S,41R)-14,21,36,43-tetrabutoxy-6,28-dinitro-46,49-dioxa-2,11,24,33,45,47,48,50-octazatridecacyclo[32.10.1.13,10.112,23.116,19.125,32.138,41.04,9.013,22.015,20.026,31.035,44.037,42]pentaconta-1(44),2,4(9),5,7,10(50),11,13(22),14,17,20,23,25(47),26(31),27,29,32,34,36,39,42-henicosaene has a molecular weight of 1025.09 g/mol, XLogP of 12.77, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,19S,38S,41R)-14,21,36,43-tetrabutoxy-6,28-dinitro-46,49-dioxa-2,11,24,33,45,47,48,50-octazatridecacyclo[32.10.1.13,10.112,23.116,19.125,32.138,41.04,9.013,22.015,20.026,31.035,44.037,42]pentaconta-1(44),2,4(9),5,7,10(50),11,13(22),14,17,20,23,25(47),26(31),27,29,32,34,36,39,42-henicosaene is sourced from PubChem (CID 22836954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).