(2R,7S,17R,22R,32R,37S)-9,15,24,30,39,50,51,52,54,55,57-undecaoxo-1,16,23,31-tetrazatridecacyclo[41.7.1.18,11.110,14.113,16.123,26.125,29.128,31.02,7.017,22.032,37.040,45.044,49]heptapentaconta-10(56),11,13,25,27,29(53),40(45),41,43,46,48-undecaene-46-carboxamide

C54H43N5O12 — CID 138463384

IUPAC(2R,7S,17R,22R,32R,37S)-9,15,24,30,39,50,51,52,54,55,57-undecaoxo-1,16,23,31-tetrazatridecacyclo[41.7.1.18,11.110,14.113,16.123,26.125,29.128,31.02,7.017,22.032,37.040,45.044,49]heptapentaconta-10(56),11,13,25,27,29(53),40(45),41,43,46,48-undecaene-46-carboxamide
SMILESNC(=O)c1ccc2c3c4ccc(c13)C(=O)C[C@@H]1CCCC[C@H]1n1c(=O)c3cc5c(=O)n(c(=O)c5cc3c1=O)[C@@H]1CCCC[C@H]1N1C(=O)c3cc5c(cc3C1=O)C(=O)C(C5=O)[C@@H]1CCCC[C@H]1N(C2=O)C4=O
InChIInChI=1S/C54H43N5O12/c55-46(63)25-14-16-27-42-26-15-13-24(41(25)42)40(60)17-22-7-1-3-9-36(22)56-49(66)32-20-34-35(21-33(32)50(56)67)54(71)59(53(34)70)39-12-6-5-11-38(39)58-51(68)30-18-28-29(19-31(30)52(58)69)45(62)43(44(28)61)23-8-2-4-10-37(23)57(47(26)64)48(27)65/h13-16,18-23,36-39,43H,1-12,17H2,(H2,55,63)/t22-,23+,36+,37+,38+,39+/m0/s1
InChIKeyJPKUXUAMIFWNSO-KOSQPJHOSA-N
MW953.96 g/mol
LogP5.11
Rot. Bonds1

About (2R,7S,17R,22R,32R,37S)-9,15,24,30,39,50,51,52,54,55,57-undecaoxo-1,16,23,31-tetrazatridecacyclo[41.7.1.18,11.110,14.113,16.123,26.125,29.128,31.02,7.017,22.032,37.040,45.044,49]heptapentaconta-10(56),11,13,25,27,29(53),40(45),41,43,46,48-undecaene-46-carboxamide

(2R,7S,17R,22R,32R,37S)-9,15,24,30,39,50,51,52,54,55,57-undecaoxo-1,16,23,31-tetrazatridecacyclo[41.7.1.18,11.110,14.113,16.123,26.125,29.128,31.02,7.017,22.032,37.040,45.044,49]heptapentaconta-10(56),11,13,25,27,29(53),40(45),41,43,46,48-undecaene-46-carboxamide (PubChem CID 138463384) has the molecular formula C54H43N5O12 and a molecular weight of 953.96 g/mol. Its IUPAC name is (2R,7S,17R,22R,32R,37S)-9,15,24,30,39,50,51,52,54,55,57-undecaoxo-1,16,23,31-tetrazatridecacyclo[41.7.1.18,11.110,14.113,16.123,26.125,29.128,31.02,7.017,22.032,37.040,45.044,49]heptapentaconta-10(56),11,13,25,27,29(53),40(45),41,43,46,48-undecaene-46-carboxamide.

Molecular Properties

Compound Name(2R,7S,17R,22R,32R,37S)-9,15,24,30,39,50,51,52,54,55,57-undecaoxo-1,16,23,31-tetrazatridecacyclo[41.7.1.18,11.110,14.113,16.123,26.125,29.128,31.02,7.017,22.032,37.040,45.044,49]heptapentaconta-10(56),11,13,25,27,29(53),40(45),41,43,46,48-undecaene-46-carboxamide
PubChem CID138463384
Molecular FormulaC54H43N5O12
Molecular Weight953.96 g/mol
Exact Mass953.29
IUPAC Name(2R,7S,17R,22R,32R,37S)-9,15,24,30,39,50,51,52,54,55,57-undecaoxo-1,16,23,31-tetrazatridecacyclo[41.7.1.18,11.110,14.113,16.123,26.125,29.128,31.02,7.017,22.032,37.040,45.044,49]heptapentaconta-10(56),11,13,25,27,29(53),40(45),41,43,46,48-undecaene-46-carboxamide
SMILESNC(=O)c1ccc2c3c4ccc(c13)C(=O)C[C@@H]1CCCC[C@H]1n1c(=O)c3cc5c(=O)n(c(=O)c5cc3c1=O)[C@@H]1CCCC[C@H]1N1C(=O)c3cc5c(cc3C1=O)C(=O)C(C5=O)[C@@H]1CCCC[C@H]1N(C2=O)C4=O
InChIInChI=1S/C54H43N5O12/c55-46(63)25-14-16-27-42-26-15-13-24(41(25)42)40(60)17-22-7-1-3-9-36(22)56-49(66)32-20-34-35(21-33(32)50(56)67)54(71)59(53(34)70)39-12-6-5-11-38(39)58-51(68)30-18-28-29(19-31(30)52(58)69)45(62)43(44(28)61)23-8-2-4-10-37(23)57(47(26)64)48(27)65/h13-16,18-23,36-39,43H,1-12,17H2,(H2,55,63)/t22-,23+,36+,37+,38+,39+/m0/s1
InChIKeyJPKUXUAMIFWNSO-KOSQPJHOSA-N
XLogP5.11
TPSA247.20 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.96
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R,7S,17R,22R,32R,37S)-9,15,24,30,39,50,51,52,54,55,57-undecaoxo-1,16,23,31-tetrazatridecacyclo[41.7.1.18,11.110,14.113,16.123,26.125,29.128,31.02,7.017,22.032,37.040,45.044,49]heptapentaconta-10(56),11,13,25,27,29(53),40(45),41,43,46,48-undecaene-46-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,7S,17R,22R,32R,37S)-9,15,24,30,39,50,51,52,54,55,57-undecaoxo-1,16,23,31-tetrazatridecacyclo[41.7.1.18,11.110,14.113,16.123,26.125,29.128,31.02,7.017,22.032,37.040,45.044,49]heptapentaconta-10(56),11,13,25,27,29(53),40(45),41,43,46,48-undecaene-46-carboxamide?
The IUPAC name of (2R,7S,17R,22R,32R,37S)-9,15,24,30,39,50,51,52,54,55,57-undecaoxo-1,16,23,31-tetrazatridecacyclo[41.7.1.18,11.110,14.113,16.123,26.125,29.128,31.02,7.017,22.032,37.040,45.044,49]heptapentaconta-10(56),11,13,25,27,29(53),40(45),41,43,46,48-undecaene-46-carboxamide (CID 138463384) is (2R,7S,17R,22R,32R,37S)-9,15,24,30,39,50,51,52,54,55,57-undecaoxo-1,16,23,31-tetrazatridecacyclo[41.7.1.18,11.110,14.113,16.123,26.125,29.128,31.02,7.017,22.032,37.040,45.044,49]heptapentaconta-10(56),11,13,25,27,29(53),40(45),41,43,46,48-undecaene-46-carboxamide.
What is the SMILES notation for (2R,7S,17R,22R,32R,37S)-9,15,24,30,39,50,51,52,54,55,57-undecaoxo-1,16,23,31-tetrazatridecacyclo[41.7.1.18,11.110,14.113,16.123,26.125,29.128,31.02,7.017,22.032,37.040,45.044,49]heptapentaconta-10(56),11,13,25,27,29(53),40(45),41,43,46,48-undecaene-46-carboxamide?
The canonical SMILES for (2R,7S,17R,22R,32R,37S)-9,15,24,30,39,50,51,52,54,55,57-undecaoxo-1,16,23,31-tetrazatridecacyclo[41.7.1.18,11.110,14.113,16.123,26.125,29.128,31.02,7.017,22.032,37.040,45.044,49]heptapentaconta-10(56),11,13,25,27,29(53),40(45),41,43,46,48-undecaene-46-carboxamide is NC(=O)c1ccc2c3c4ccc(c13)C(=O)C[C@@H]1CCCC[C@H]1n1c(=O)c3cc5c(=O)n(c(=O)c5cc3c1=O)[C@@H]1CCCC[C@H]1N1C(=O)c3cc5c(cc3C1=O)C(=O)C(C5=O)[C@@H]1CCCC[C@H]1N(C2=O)C4=O.
What is the InChIKey of (2R,7S,17R,22R,32R,37S)-9,15,24,30,39,50,51,52,54,55,57-undecaoxo-1,16,23,31-tetrazatridecacyclo[41.7.1.18,11.110,14.113,16.123,26.125,29.128,31.02,7.017,22.032,37.040,45.044,49]heptapentaconta-10(56),11,13,25,27,29(53),40(45),41,43,46,48-undecaene-46-carboxamide?
The InChIKey is JPKUXUAMIFWNSO-KOSQPJHOSA-N. The full InChI is InChI=1S/C54H43N5O12/c55-46(63)25-14-16-27-42-26-15-13-24(41(25)42)40(60)17-22-7-1-3-9-36(22)56-49(66)32-20-34-35(21-33(32)50(56)67)54(71)59(53(34)70)39-12-6-5-11-38(39)58-51(68)30-18-28-29(19-31(30)52(58)69)45(62)43(44(28)61)23-8-2-4-10-37(23)57(47(26)64)48(27)65/h13-16,18-23,36-39,43H,1-12,17H2,(H2,55,63)/t22-,23+,36+,37+,38+,39+/m0/s1.
What are the key properties of (2R,7S,17R,22R,32R,37S)-9,15,24,30,39,50,51,52,54,55,57-undecaoxo-1,16,23,31-tetrazatridecacyclo[41.7.1.18,11.110,14.113,16.123,26.125,29.128,31.02,7.017,22.032,37.040,45.044,49]heptapentaconta-10(56),11,13,25,27,29(53),40(45),41,43,46,48-undecaene-46-carboxamide?
(2R,7S,17R,22R,32R,37S)-9,15,24,30,39,50,51,52,54,55,57-undecaoxo-1,16,23,31-tetrazatridecacyclo[41.7.1.18,11.110,14.113,16.123,26.125,29.128,31.02,7.017,22.032,37.040,45.044,49]heptapentaconta-10(56),11,13,25,27,29(53),40(45),41,43,46,48-undecaene-46-carboxamide has a molecular weight of 953.96 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S,17R,22R,32R,37S)-9,15,24,30,39,50,51,52,54,55,57-undecaoxo-1,16,23,31-tetrazatridecacyclo[41.7.1.18,11.110,14.113,16.123,26.125,29.128,31.02,7.017,22.032,37.040,45.044,49]heptapentaconta-10(56),11,13,25,27,29(53),40(45),41,43,46,48-undecaene-46-carboxamide is sourced from PubChem (CID 138463384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).