CID 167263936

C58H81N3O16 — CID 167263936

IUPAC—
SMILESC=C1C2C[C@@H]3O[C@H]4C[C@H]5O[C@@]6(CC7O[C@]8(C[C@H](C)C9O[C@H](CN=[N+]=[N-])[C@H](O)CC9O8)C[C@H](C)C7O6)C[C@H]5O[C@H]4[C@H](C)[C@H]3OC(=O)CC3CC[C@@H]4O[C@@H]5C[C@@H](O[C@@]6(C/C=C7/CC(=C)[C@H](CC[C@@H](C[C@H]1C)O2)O7)CC[C@@H]5O6)[C@H]4O3
InChIInChI=1S/C58H81N3O16/c1-27-15-33-7-9-37-28(2)16-35(64-37)11-13-56-14-12-38(72-56)41-20-46(74-56)55-39(67-41)10-8-34(66-55)17-50(63)71-54-32(6)53-44(68-43(54)19-40(65-33)31(27)5)21-42-47(69-53)24-58(73-42)25-48-52(77-58)30(4)23-57(76-48)22-29(3)51-45(75-57)18-36(62)49(70-51)26-60-61-59/h11,27,29-30,32-34,36-49,51-55,62H,2,5,7-10,12-26H2,1,3-4,6H3/b35-11-/t27-,29+,30+,32+,33+,34?,36-,37+,38+,39+,40?,41-,42-,43+,44+,45?,46-,47-,48?,49-,51?,52?,53+,54-,55+,56+,57-,58+/m1/s1
InChIKeyAKKODXNNLLCEHU-MQUOSKHUSA-N
MW1076.29 g/mol
LogP7.63
Rot. Bonds2

About CID 167263936

CID 167263936 (PubChem CID 167263936) has the molecular formula C58H81N3O16 and a molecular weight of 1076.29 g/mol.

Molecular Properties

Compound NameCID 167263936
PubChem CID167263936
Molecular FormulaC58H81N3O16
Molecular Weight1076.29 g/mol
Exact Mass1075.56
IUPAC Name—
SMILESC=C1C2C[C@@H]3O[C@H]4C[C@H]5O[C@@]6(CC7O[C@]8(C[C@H](C)C9O[C@H](CN=[N+]=[N-])[C@H](O)CC9O8)C[C@H](C)C7O6)C[C@H]5O[C@H]4[C@H](C)[C@H]3OC(=O)CC3CC[C@@H]4O[C@@H]5C[C@@H](O[C@@]6(C/C=C7/CC(=C)[C@H](CC[C@@H](C[C@H]1C)O2)O7)CC[C@@H]5O6)[C@H]4O3
InChIInChI=1S/C58H81N3O16/c1-27-15-33-7-9-37-28(2)16-35(64-37)11-13-56-14-12-38(72-56)41-20-46(74-56)55-39(67-41)10-8-34(66-55)17-50(63)71-54-32(6)53-44(68-43(54)19-40(65-33)31(27)5)21-42-47(69-53)24-58(73-42)25-48-52(77-58)30(4)23-57(76-48)22-29(3)51-45(75-57)18-36(62)49(70-51)26-60-61-59/h11,27,29-30,32-34,36-49,51-55,62H,2,5,7-10,12-26H2,1,3-4,6H3/b35-11-/t27-,29+,30+,32+,33+,34?,36-,37+,38+,39+,40?,41-,42-,43+,44+,45?,46-,47-,48?,49-,51?,52?,53+,54-,55+,56+,57-,58+/m1/s1
InChIKeyAKKODXNNLLCEHU-MQUOSKHUSA-N
XLogP7.63
TPSA215.28 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.29
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 159076907
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CID 89291968
CID 89291968
CID 166675955
CID 166675955
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CID 44581727
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CID 160721963
(3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
CID 148738007

Frequently Asked Questions

What is the IUPAC name of CID 167263936?
The IUPAC name of CID 167263936 (CID 167263936) is not available.
What is the SMILES notation for CID 167263936?
The canonical SMILES for CID 167263936 is C=C1C2C[C@@H]3O[C@H]4C[C@H]5O[C@@]6(CC7O[C@]8(C[C@H](C)C9O[C@H](CN=[N+]=[N-])[C@H](O)CC9O8)C[C@H](C)C7O6)C[C@H]5O[C@H]4[C@H](C)[C@H]3OC(=O)CC3CC[C@@H]4O[C@@H]5C[C@@H](O[C@@]6(C/C=C7/CC(=C)[C@H](CC[C@@H](C[C@H]1C)O2)O7)CC[C@@H]5O6)[C@H]4O3.
What is the InChIKey of CID 167263936?
The InChIKey is AKKODXNNLLCEHU-MQUOSKHUSA-N. The full InChI is InChI=1S/C58H81N3O16/c1-27-15-33-7-9-37-28(2)16-35(64-37)11-13-56-14-12-38(72-56)41-20-46(74-56)55-39(67-41)10-8-34(66-55)17-50(63)71-54-32(6)53-44(68-43(54)19-40(65-33)31(27)5)21-42-47(69-53)24-58(73-42)25-48-52(77-58)30(4)23-57(76-48)22-29(3)51-45(75-57)18-36(62)49(70-51)26-60-61-59/h11,27,29-30,32-34,36-49,51-55,62H,2,5,7-10,12-26H2,1,3-4,6H3/b35-11-/t27-,29+,30+,32+,33+,34?,36-,37+,38+,39+,40?,41-,42-,43+,44+,45?,46-,47-,48?,49-,51?,52?,53+,54-,55+,56+,57-,58+/m1/s1.
What are the key properties of CID 167263936?
CID 167263936 has a molecular weight of 1076.29 g/mol, XLogP of 7.63, 2 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167263936 is sourced from PubChem (CID 167263936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).