(2R,17R,22R,37R)-1,8,16,23,36,43-hexazapentadecacyclo[46.7.1.18,11.110,14.113,16.123,31.128,36.143,51.02,7.017,22.025,30.029,34.037,42.045,50.049,54]dohexaconta-10(61),11,13,25,27,29(34),30,32,45(50),46,48,51,53-tridecaene-9,15,24,35,44,55,56,57,58,59,60,62-dodecone

C56H40N6O12 — CID 158898008

IUPAC(2R,17R,22R,37R)-1,8,16,23,36,43-hexazapentadecacyclo[46.7.1.18,11.110,14.113,16.123,31.128,36.143,51.02,7.017,22.025,30.029,34.037,42.045,50.049,54]dohexaconta-10(61),11,13,25,27,29(34),30,32,45(50),46,48,51,53-tridecaene-9,15,24,35,44,55,56,57,58,59,60,62-dodecone
SMILESO=C1c2ccc3c4c5ccc(c24)C(=O)N1C1CCCC[C@H]1N1C(=O)c2ccc4c6c(ccc(c26)C1=O)C(=O)N(C4=O)[C@@H]1CCCC[C@H]1n1c(=O)c2cc4c(=O)n(c(=O)c4cc2c1=O)C1CCCC[C@H]1N(C3=O)C5=O
InChIInChI=1S/C56H40N6O12/c63-45-23-13-17-27-43-28-18-14-24(41(23)43)46(64)57(45)35-7-1-2-8-36(35)58-47(65)25-15-19-29-44-30(20-16-26(42(25)44)48(58)66)52(70)60(51(29)69)38-10-4-6-12-40(38)62-55(73)33-21-31-32(22-34(33)56(62)74)54(72)61(53(31)71)39-11-5-3-9-37(39)59(49(27)67)50(28)68/h13-22,35-40H,1-12H2/t35-,36?,37-,38-,39-,40?/m1/s1
InChIKeyJFBSMMBZFNKTGK-ARXRPWMGSA-N
MW988.97 g/mol
LogP5.30
Rot. Bonds

About (2R,17R,22R,37R)-1,8,16,23,36,43-hexazapentadecacyclo[46.7.1.18,11.110,14.113,16.123,31.128,36.143,51.02,7.017,22.025,30.029,34.037,42.045,50.049,54]dohexaconta-10(61),11,13,25,27,29(34),30,32,45(50),46,48,51,53-tridecaene-9,15,24,35,44,55,56,57,58,59,60,62-dodecone

(2R,17R,22R,37R)-1,8,16,23,36,43-hexazapentadecacyclo[46.7.1.18,11.110,14.113,16.123,31.128,36.143,51.02,7.017,22.025,30.029,34.037,42.045,50.049,54]dohexaconta-10(61),11,13,25,27,29(34),30,32,45(50),46,48,51,53-tridecaene-9,15,24,35,44,55,56,57,58,59,60,62-dodecone (PubChem CID 158898008) has the molecular formula C56H40N6O12 and a molecular weight of 988.97 g/mol. Its IUPAC name is (2R,17R,22R,37R)-1,8,16,23,36,43-hexazapentadecacyclo[46.7.1.18,11.110,14.113,16.123,31.128,36.143,51.02,7.017,22.025,30.029,34.037,42.045,50.049,54]dohexaconta-10(61),11,13,25,27,29(34),30,32,45(50),46,48,51,53-tridecaene-9,15,24,35,44,55,56,57,58,59,60,62-dodecone.

Molecular Properties

Compound Name(2R,17R,22R,37R)-1,8,16,23,36,43-hexazapentadecacyclo[46.7.1.18,11.110,14.113,16.123,31.128,36.143,51.02,7.017,22.025,30.029,34.037,42.045,50.049,54]dohexaconta-10(61),11,13,25,27,29(34),30,32,45(50),46,48,51,53-tridecaene-9,15,24,35,44,55,56,57,58,59,60,62-dodecone
PubChem CID158898008
Molecular FormulaC56H40N6O12
Molecular Weight988.97 g/mol
Exact Mass988.27
IUPAC Name(2R,17R,22R,37R)-1,8,16,23,36,43-hexazapentadecacyclo[46.7.1.18,11.110,14.113,16.123,31.128,36.143,51.02,7.017,22.025,30.029,34.037,42.045,50.049,54]dohexaconta-10(61),11,13,25,27,29(34),30,32,45(50),46,48,51,53-tridecaene-9,15,24,35,44,55,56,57,58,59,60,62-dodecone
SMILESO=C1c2ccc3c4c5ccc(c24)C(=O)N1C1CCCC[C@H]1N1C(=O)c2ccc4c6c(ccc(c26)C1=O)C(=O)N(C4=O)[C@@H]1CCCC[C@H]1n1c(=O)c2cc4c(=O)n(c(=O)c4cc2c1=O)C1CCCC[C@H]1N(C3=O)C5=O
InChIInChI=1S/C56H40N6O12/c63-45-23-13-17-27-43-28-18-14-24(41(23)43)46(64)57(45)35-7-1-2-8-36(35)58-47(65)25-15-19-29-44-30(20-16-26(42(25)44)48(58)66)52(70)60(51(29)69)38-10-4-6-12-40(38)62-55(73)33-21-31-32(22-34(33)56(62)74)54(72)61(53(31)71)39-11-5-3-9-37(39)59(49(27)67)50(28)68/h13-22,35-40H,1-12H2/t35-,36?,37-,38-,39-,40?/m1/s1
InChIKeyJFBSMMBZFNKTGK-ARXRPWMGSA-N
XLogP5.30
TPSA227.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.97
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R,17R,22R,37R)-1,8,16,23,36,43-hexazapentadecacyclo[46.7.1.18,11.110,14.113,16.123,31.128,36.143,51.02,7.017,22.025,30.029,34.037,42.045,50.049,54]dohexaconta-10(61),11,13,25,27,29(34),30,32,45(50),46,48,51,53-tridecaene-9,15,24,35,44,55,56,57,58,59,60,62-dodecone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,17R,22R,37R)-1,8,16,23,36,43-hexazapentadecacyclo[46.7.1.18,11.110,14.113,16.123,31.128,36.143,51.02,7.017,22.025,30.029,34.037,42.045,50.049,54]dohexaconta-10(61),11,13,25,27,29(34),30,32,45(50),46,48,51,53-tridecaene-9,15,24,35,44,55,56,57,58,59,60,62-dodecone?
The IUPAC name of (2R,17R,22R,37R)-1,8,16,23,36,43-hexazapentadecacyclo[46.7.1.18,11.110,14.113,16.123,31.128,36.143,51.02,7.017,22.025,30.029,34.037,42.045,50.049,54]dohexaconta-10(61),11,13,25,27,29(34),30,32,45(50),46,48,51,53-tridecaene-9,15,24,35,44,55,56,57,58,59,60,62-dodecone (CID 158898008) is (2R,17R,22R,37R)-1,8,16,23,36,43-hexazapentadecacyclo[46.7.1.18,11.110,14.113,16.123,31.128,36.143,51.02,7.017,22.025,30.029,34.037,42.045,50.049,54]dohexaconta-10(61),11,13,25,27,29(34),30,32,45(50),46,48,51,53-tridecaene-9,15,24,35,44,55,56,57,58,59,60,62-dodecone.
What is the SMILES notation for (2R,17R,22R,37R)-1,8,16,23,36,43-hexazapentadecacyclo[46.7.1.18,11.110,14.113,16.123,31.128,36.143,51.02,7.017,22.025,30.029,34.037,42.045,50.049,54]dohexaconta-10(61),11,13,25,27,29(34),30,32,45(50),46,48,51,53-tridecaene-9,15,24,35,44,55,56,57,58,59,60,62-dodecone?
The canonical SMILES for (2R,17R,22R,37R)-1,8,16,23,36,43-hexazapentadecacyclo[46.7.1.18,11.110,14.113,16.123,31.128,36.143,51.02,7.017,22.025,30.029,34.037,42.045,50.049,54]dohexaconta-10(61),11,13,25,27,29(34),30,32,45(50),46,48,51,53-tridecaene-9,15,24,35,44,55,56,57,58,59,60,62-dodecone is O=C1c2ccc3c4c5ccc(c24)C(=O)N1C1CCCC[C@H]1N1C(=O)c2ccc4c6c(ccc(c26)C1=O)C(=O)N(C4=O)[C@@H]1CCCC[C@H]1n1c(=O)c2cc4c(=O)n(c(=O)c4cc2c1=O)C1CCCC[C@H]1N(C3=O)C5=O.
What is the InChIKey of (2R,17R,22R,37R)-1,8,16,23,36,43-hexazapentadecacyclo[46.7.1.18,11.110,14.113,16.123,31.128,36.143,51.02,7.017,22.025,30.029,34.037,42.045,50.049,54]dohexaconta-10(61),11,13,25,27,29(34),30,32,45(50),46,48,51,53-tridecaene-9,15,24,35,44,55,56,57,58,59,60,62-dodecone?
The InChIKey is JFBSMMBZFNKTGK-ARXRPWMGSA-N. The full InChI is InChI=1S/C56H40N6O12/c63-45-23-13-17-27-43-28-18-14-24(41(23)43)46(64)57(45)35-7-1-2-8-36(35)58-47(65)25-15-19-29-44-30(20-16-26(42(25)44)48(58)66)52(70)60(51(29)69)38-10-4-6-12-40(38)62-55(73)33-21-31-32(22-34(33)56(62)74)54(72)61(53(31)71)39-11-5-3-9-37(39)59(49(27)67)50(28)68/h13-22,35-40H,1-12H2/t35-,36?,37-,38-,39-,40?/m1/s1.
What are the key properties of (2R,17R,22R,37R)-1,8,16,23,36,43-hexazapentadecacyclo[46.7.1.18,11.110,14.113,16.123,31.128,36.143,51.02,7.017,22.025,30.029,34.037,42.045,50.049,54]dohexaconta-10(61),11,13,25,27,29(34),30,32,45(50),46,48,51,53-tridecaene-9,15,24,35,44,55,56,57,58,59,60,62-dodecone?
(2R,17R,22R,37R)-1,8,16,23,36,43-hexazapentadecacyclo[46.7.1.18,11.110,14.113,16.123,31.128,36.143,51.02,7.017,22.025,30.029,34.037,42.045,50.049,54]dohexaconta-10(61),11,13,25,27,29(34),30,32,45(50),46,48,51,53-tridecaene-9,15,24,35,44,55,56,57,58,59,60,62-dodecone has a molecular weight of 988.97 g/mol, XLogP of 5.30, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,17R,22R,37R)-1,8,16,23,36,43-hexazapentadecacyclo[46.7.1.18,11.110,14.113,16.123,31.128,36.143,51.02,7.017,22.025,30.029,34.037,42.045,50.049,54]dohexaconta-10(61),11,13,25,27,29(34),30,32,45(50),46,48,51,53-tridecaene-9,15,24,35,44,55,56,57,58,59,60,62-dodecone is sourced from PubChem (CID 158898008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).