(12R,16R,36R,40R)-14,14,38,38-tetramethyl-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone

C42H44N12O14 — CID 102527241

IUPAC(12R,16R,36R,40R)-14,14,38,38-tetramethyl-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone
SMILESCC1(C)O[C@H]2C(=O)NNC(=O)Nc3ccc(cc3)Oc3ccc(cc3)NC(=O)NNC(=O)[C@@H]3OC(C)(C)O[C@H]3C(=O)NNC(=O)Nc3ccc(cc3)Oc3ccc(cc3)NC(=O)NNC(=O)[C@@H]2O1
InChIInChI=1S/C42H44N12O14/c1-41(2)65-29-30(66-41)34(56)48-52-38(60)44-22-7-15-26(16-8-22)64-28-19-11-24(12-20-28)46-40(62)54-50-36(58)32-31(67-42(3,4)68-32)35(57)49-53-39(61)45-23-9-17-27(18-10-23)63-25-13-5-21(6-14-25)43-37(59)51-47-33(29)55/h5-20,29-32H,1-4H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)(H2,43,51,59)(H2,44,52,60)(H2,45,53,61)(H2,46,54,62)/t29-,30-,31-,32-/m1/s1
InChIKeyGALDIJMGDSEBHW-SEVDZJIVSA-N
MW940.88 g/mol
LogP2.64
Rot. Bonds

About (12R,16R,36R,40R)-14,14,38,38-tetramethyl-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone

(12R,16R,36R,40R)-14,14,38,38-tetramethyl-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone (PubChem CID 102527241) has the molecular formula C42H44N12O14 and a molecular weight of 940.88 g/mol. Its IUPAC name is (12R,16R,36R,40R)-14,14,38,38-tetramethyl-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone.

Molecular Properties

Compound Name(12R,16R,36R,40R)-14,14,38,38-tetramethyl-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone
PubChem CID102527241
Molecular FormulaC42H44N12O14
Molecular Weight940.88 g/mol
Exact Mass940.31
IUPAC Name(12R,16R,36R,40R)-14,14,38,38-tetramethyl-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone
SMILESCC1(C)O[C@H]2C(=O)NNC(=O)Nc3ccc(cc3)Oc3ccc(cc3)NC(=O)NNC(=O)[C@@H]3OC(C)(C)O[C@H]3C(=O)NNC(=O)Nc3ccc(cc3)Oc3ccc(cc3)NC(=O)NNC(=O)[C@@H]2O1
InChIInChI=1S/C42H44N12O14/c1-41(2)65-29-30(66-41)34(56)48-52-38(60)44-22-7-15-26(16-8-22)64-28-19-11-24(12-20-28)46-40(62)54-50-36(58)32-31(67-42(3,4)68-32)35(57)49-53-39(61)45-23-9-17-27(18-10-23)63-25-13-5-21(6-14-25)43-37(59)51-47-33(29)55/h5-20,29-32H,1-4H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)(H2,43,51,59)(H2,44,52,60)(H2,45,53,61)(H2,46,54,62)/t29-,30-,31-,32-/m1/s1
InChIKeyGALDIJMGDSEBHW-SEVDZJIVSA-N
XLogP2.64
TPSA336.30 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.88
LogP ≤ 52.64
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Analyze (12R,16R,36R,40R)-14,14,38,38-tetramethyl-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,16R,36R,40R)-14,14,38,38-tetramethyl-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone?
The IUPAC name of (12R,16R,36R,40R)-14,14,38,38-tetramethyl-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone (CID 102527241) is (12R,16R,36R,40R)-14,14,38,38-tetramethyl-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone.
What is the SMILES notation for (12R,16R,36R,40R)-14,14,38,38-tetramethyl-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone?
The canonical SMILES for (12R,16R,36R,40R)-14,14,38,38-tetramethyl-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone is CC1(C)O[C@H]2C(=O)NNC(=O)Nc3ccc(cc3)Oc3ccc(cc3)NC(=O)NNC(=O)[C@@H]3OC(C)(C)O[C@H]3C(=O)NNC(=O)Nc3ccc(cc3)Oc3ccc(cc3)NC(=O)NNC(=O)[C@@H]2O1.
What is the InChIKey of (12R,16R,36R,40R)-14,14,38,38-tetramethyl-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone?
The InChIKey is GALDIJMGDSEBHW-SEVDZJIVSA-N. The full InChI is InChI=1S/C42H44N12O14/c1-41(2)65-29-30(66-41)34(56)48-52-38(60)44-22-7-15-26(16-8-22)64-28-19-11-24(12-20-28)46-40(62)54-50-36(58)32-31(67-42(3,4)68-32)35(57)49-53-39(61)45-23-9-17-27(18-10-23)63-25-13-5-21(6-14-25)43-37(59)51-47-33(29)55/h5-20,29-32H,1-4H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)(H2,43,51,59)(H2,44,52,60)(H2,45,53,61)(H2,46,54,62)/t29-,30-,31-,32-/m1/s1.
What are the key properties of (12R,16R,36R,40R)-14,14,38,38-tetramethyl-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone?
(12R,16R,36R,40R)-14,14,38,38-tetramethyl-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone has a molecular weight of 940.88 g/mol, XLogP of 2.64, 0 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,16R,36R,40R)-14,14,38,38-tetramethyl-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone is sourced from PubChem (CID 102527241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).