lithium;methane;47,48,62,63-tetrahydroxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;47,48,62,63-tetramethoxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;iodide

C108H136ILiN24O26 — CID 163884484

IUPAClithium;methane;47,48,62,63-tetrahydroxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;47,48,62,63-tetramethoxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;iodide
SMILESC.C.COc1c2cccc1C(=O)NCCN1CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CCNC(=O)c3cccc(c3OC)C(=O)NCC2)C1=O.O=C1NCCN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc1c3O)C(=O)N1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)NCC1)CC2.[I-].[Li+]
InChIInChI=1S/C55H68N12O13.C51H60N12O13.2CH4.HI.Li/c1-77-43-35-9-5-13-39(43)51(72)60-21-29-66-30-22-61-52(73)40-14-6-10-36(44(40)78-2)48(69)57-18-26-64(25-17-56-47(35)68)33-34-65-27-19-58-49(70)37-11-7-15-41(45(37)79-3)53(74)62-23-31-67(55(66)76)32-24-63-54(75)42-16-8-12-38(46(42)80-4)50(71)59-20-28-65;64-39-31-5-1-9-35(39)47(72)56-17-25-62-26-18-57-48(73)36-10-2-6-32(40(36)65)44(69)53-14-22-60(21-13-52-43(31)68)29-30-61-23-15-54-45(70)33-7-3-11-37(41(33)66)49(74)58-19-27-63(51(62)76)28-20-59-50(75)38-12-4-8-34(42(38)67)46(71)55-16-24-61;;;;/h5-16H,17-34H2,1-4H3,(H,56,68)(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75);1-12,64-67H,13-30H2,(H,52,68)(H,53,69)(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)(H,59,75);2*1H4;1H;/q;;;;;+1/p-1
InChIKeyPWDXCVRIMPBCHB-UHFFFAOYSA-M
MW2320.26 g/mol
LogP-5.87
Rot. Bonds4

About lithium;methane;47,48,62,63-tetrahydroxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;47,48,62,63-tetramethoxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;iodide

lithium;methane;47,48,62,63-tetrahydroxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;47,48,62,63-tetramethoxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;iodide (PubChem CID 163884484) has the molecular formula C108H136ILiN24O26 and a molecular weight of 2320.26 g/mol. Its IUPAC name is lithium;methane;47,48,62,63-tetrahydroxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;47,48,62,63-tetramethoxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;iodide.

Molecular Properties

Compound Namelithium;methane;47,48,62,63-tetrahydroxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;47,48,62,63-tetramethoxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;iodide
PubChem CID163884484
Molecular FormulaC108H136ILiN24O26
Molecular Weight2320.26 g/mol
Exact Mass2318.93
IUPAC Namelithium;methane;47,48,62,63-tetrahydroxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;47,48,62,63-tetramethoxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;iodide
SMILESC.C.COc1c2cccc1C(=O)NCCN1CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CCNC(=O)c3cccc(c3OC)C(=O)NCC2)C1=O.O=C1NCCN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc1c3O)C(=O)N1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)NCC1)CC2.[I-].[Li+]
InChIInChI=1S/C55H68N12O13.C51H60N12O13.2CH4.HI.Li/c1-77-43-35-9-5-13-39(43)51(72)60-21-29-66-30-22-61-52(73)40-14-6-10-36(44(40)78-2)48(69)57-18-26-64(25-17-56-47(35)68)33-34-65-27-19-58-49(70)37-11-7-15-41(45(37)79-3)53(74)62-23-31-67(55(66)76)32-24-63-54(75)42-16-8-12-38(46(42)80-4)50(71)59-20-28-65;64-39-31-5-1-9-35(39)47(72)56-17-25-62-26-18-57-48(73)36-10-2-6-32(40(36)65)44(69)53-14-22-60(21-13-52-43(31)68)29-30-61-23-15-54-45(70)33-7-3-11-37(41(33)66)49(74)58-19-27-63(51(62)76)28-20-59-50(75)38-12-4-8-34(42(38)67)46(71)55-16-24-61;;;;/h5-16H,17-34H2,1-4H3,(H,56,68)(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75);1-12,64-67H,13-30H2,(H,52,68)(H,53,69)(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)(H,59,75);2*1H4;1H;/q;;;;;+1/p-1
InChIKeyPWDXCVRIMPBCHB-UHFFFAOYSA-M
XLogP-5.87
TPSA643.50 Ų
H-Bond Donors20
H-Bond Acceptors30
Rotatable Bonds4
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002320.26
LogP ≤ 5-5.87
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze lithium;methane;47,48,62,63-tetrahydroxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;47,48,62,63-tetramethoxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;methane;47,48,62,63-tetrahydroxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;47,48,62,63-tetramethoxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;iodide?
The IUPAC name of lithium;methane;47,48,62,63-tetrahydroxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;47,48,62,63-tetramethoxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;iodide (CID 163884484) is lithium;methane;47,48,62,63-tetrahydroxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;47,48,62,63-tetramethoxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;iodide.
What is the SMILES notation for lithium;methane;47,48,62,63-tetrahydroxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;47,48,62,63-tetramethoxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;iodide?
The canonical SMILES for lithium;methane;47,48,62,63-tetrahydroxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;47,48,62,63-tetramethoxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;iodide is C.C.COc1c2cccc1C(=O)NCCN1CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CCNC(=O)c3cccc(c3OC)C(=O)NCC2)C1=O.O=C1NCCN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc1c3O)C(=O)N1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)NCC1)CC2.[I-].[Li+].
What is the InChIKey of lithium;methane;47,48,62,63-tetrahydroxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;47,48,62,63-tetramethoxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;iodide?
The InChIKey is PWDXCVRIMPBCHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C55H68N12O13.C51H60N12O13.2CH4.HI.Li/c1-77-43-35-9-5-13-39(43)51(72)60-21-29-66-30-22-61-52(73)40-14-6-10-36(44(40)78-2)48(69)57-18-26-64(25-17-56-47(35)68)33-34-65-27-19-58-49(70)37-11-7-15-41(45(37)79-3)53(74)62-23-31-67(55(66)76)32-24-63-54(75)42-16-8-12-38(46(42)80-4)50(71)59-20-28-65;64-39-31-5-1-9-35(39)47(72)56-17-25-62-26-18-57-48(73)36-10-2-6-32(40(36)65)44(69)53-14-22-60(21-13-52-43(31)68)29-30-61-23-15-54-45(70)33-7-3-11-37(41(33)66)49(74)58-19-27-63(51(62)76)28-20-59-50(75)38-12-4-8-34(42(38)67)46(71)55-16-24-61;;;;/h5-16H,17-34H2,1-4H3,(H,56,68)(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75);1-12,64-67H,13-30H2,(H,52,68)(H,53,69)(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)(H,59,75);2*1H4;1H;/q;;;;;+1/p-1.
What are the key properties of lithium;methane;47,48,62,63-tetrahydroxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;47,48,62,63-tetramethoxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;iodide?
lithium;methane;47,48,62,63-tetrahydroxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;47,48,62,63-tetramethoxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;iodide has a molecular weight of 2320.26 g/mol, XLogP of -5.87, 4 rotatable bonds, 20 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methane;47,48,62,63-tetrahydroxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;47,48,62,63-tetramethoxy-1,3,6,14,17,20,23,31,36,44,51,59-dodecazaheptacyclo[18.13.13.133,17.18,12.125,29.138,42.153,57]trihexaconta-8,10,12(62),25(48),26,28,38,40,42(47),53(63),54,56-dodecaene-2,7,13,24,30,37,43,52,58-nonone;iodide is sourced from PubChem (CID 163884484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).