5-azido-11,17,23,29-tetratert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene

C56H71N3O5 — CID 134853617

IUPAC5-azido-11,17,23,29-tetratert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene
SMILESCOc1c2cc(N=[N+]=[N-])cc1Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OC)C2
InChIInChI=1S/C56H71N3O5/c1-53(2,3)43-23-33-18-34-24-44(54(4,5)6)26-36(49(34)61-14)20-38-28-46(56(10,11)12)30-40(51(38)63-16)22-42-32-47(58-59-57)31-41(52(42)64-17)21-39-29-45(55(7,8)9)27-37(50(39)62-15)19-35(25-43)48(33)60-13/h23-32H,18-22H2,1-17H3
InChIKeyNIHBRJULHNFGFD-UHFFFAOYSA-N
MW866.20 g/mol
LogP14.13
Rot. Bonds6

About 5-azido-11,17,23,29-tetratert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene

5-azido-11,17,23,29-tetratert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene (PubChem CID 134853617) has the molecular formula C56H71N3O5 and a molecular weight of 866.20 g/mol. Its IUPAC name is 5-azido-11,17,23,29-tetratert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene.

Molecular Properties

Compound Name5-azido-11,17,23,29-tetratert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene
PubChem CID134853617
Molecular FormulaC56H71N3O5
Molecular Weight866.20 g/mol
Exact Mass865.54
IUPAC Name5-azido-11,17,23,29-tetratert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene
SMILESCOc1c2cc(N=[N+]=[N-])cc1Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OC)C2
InChIInChI=1S/C56H71N3O5/c1-53(2,3)43-23-33-18-34-24-44(54(4,5)6)26-36(49(34)61-14)20-38-28-46(56(10,11)12)30-40(51(38)63-16)22-42-32-47(58-59-57)31-41(52(42)64-17)21-39-29-45(55(7,8)9)27-37(50(39)62-15)19-35(25-43)48(33)60-13/h23-32H,18-22H2,1-17H3
InChIKeyNIHBRJULHNFGFD-UHFFFAOYSA-N
XLogP14.13
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.20
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 5-azido-11,17,23,29-tetratert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-azido-11,17,23,29-tetratert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene?
The IUPAC name of 5-azido-11,17,23,29-tetratert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene (CID 134853617) is 5-azido-11,17,23,29-tetratert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene.
What is the SMILES notation for 5-azido-11,17,23,29-tetratert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene?
The canonical SMILES for 5-azido-11,17,23,29-tetratert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene is COc1c2cc(N=[N+]=[N-])cc1Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OC)C2.
What is the InChIKey of 5-azido-11,17,23,29-tetratert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene?
The InChIKey is NIHBRJULHNFGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H71N3O5/c1-53(2,3)43-23-33-18-34-24-44(54(4,5)6)26-36(49(34)61-14)20-38-28-46(56(10,11)12)30-40(51(38)63-16)22-42-32-47(58-59-57)31-41(52(42)64-17)21-39-29-45(55(7,8)9)27-37(50(39)62-15)19-35(25-43)48(33)60-13/h23-32H,18-22H2,1-17H3.
What are the key properties of 5-azido-11,17,23,29-tetratert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene?
5-azido-11,17,23,29-tetratert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene has a molecular weight of 866.20 g/mol, XLogP of 14.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-11,17,23,29-tetratert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene is sourced from PubChem (CID 134853617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).