CID 157369358

C117H168N4O34 — CID 157369358

IUPAC—
SMILESC.C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@@H](O3)[C@@H]3O[C@H](CC[C@H]3O[C@@H]6[C@@H]5O4)CC(=O)O[C@@H]3[C@H](C)[C@@H]4O[C@@H]5C[C@]6(C[C@@H]7O[C@]8(C[C@@H](C)[C@H]9O[C@@H](CN)[C@H](O)C[C@@H]9O8)C[C@@H](C)[C@H]7O6)O[C@@H]5C[C@H]4O[C@H]3C[C@H]3O[C@H](CC[C@@H]1O2)C[C@H](C)C3=C.C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@@H](O3)[C@@H]3O[C@H](CC[C@H]3O[C@@H]6[C@@H]5O4)CC(=O)O[C@@H]3[C@H](C)[C@@H]4O[C@@H]5C[C@]6(C[C@@H]7O[C@]8(C[C@@H](C)[C@H]9O[C@@H](CN=[N+]=[N-])[C@H](O)C[C@@H]9O8)C[C@@H](C)[C@H]7O6)O[C@@H]5C[C@H]4O[C@H]3C[C@H]3O[C@H](CC[C@@H]1O2)C[C@H](C)C3=C
InChIInChI=1S/C58H81N3O17.C58H83NO17.CH4/c1-25-13-31-7-9-35-26(2)14-33(64-35)11-12-56-22-43-52(77-56)53-54(70-43)55(78-56)51-36(68-53)10-8-32(66-51)15-46(63)72-50-30(6)49-40(67-39(50)17-37(65-31)29(25)5)18-38-42(69-49)21-58(73-38)23-44-48(76-58)28(4)20-57(75-44)19-27(3)47-41(74-57)16-34(62)45(71-47)24-60-61-59;1-25-13-31-7-9-35-26(2)14-33(62-35)11-12-56-22-43-52(75-56)53-54(68-43)55(76-56)51-36(66-53)10-8-32(64-51)15-46(61)70-50-30(6)49-40(65-39(50)17-37(63-31)29(25)5)18-38-42(67-49)21-58(71-38)23-44-48(74-58)28(4)20-57(73-44)19-27(3)47-41(72-57)16-34(60)45(24-59)69-47;/h25,27-28,30-45,47-55,62H,2,5,7-24H2,1,3-4,6H3;25,27-28,30-45,47-55,60H,2,5,7-24,59H2,1,3-4,6H3;1H4/t2*25-,27+,28+,30+,31+,32+,33-,34+,35-,36+,37+,38+,39-,40+,41-,42+,43-,44-,45-,47+,48+,49-,50+,51+,52+,53+,54-,55-,56-,57+,58-;/m00./s1
InChIKeyBJOLDORZTOYELQ-KWBHYACVSA-N
MW2174.62 g/mol
LogP12.27
Rot. Bonds3

About CID 157369358

CID 157369358 (PubChem CID 157369358) has the molecular formula C117H168N4O34 and a molecular weight of 2174.62 g/mol.

Molecular Properties

Compound NameCID 157369358
PubChem CID157369358
Molecular FormulaC117H168N4O34
Molecular Weight2174.62 g/mol
Exact Mass2173.15
IUPAC Name—
SMILESC.C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@@H](O3)[C@@H]3O[C@H](CC[C@H]3O[C@@H]6[C@@H]5O4)CC(=O)O[C@@H]3[C@H](C)[C@@H]4O[C@@H]5C[C@]6(C[C@@H]7O[C@]8(C[C@@H](C)[C@H]9O[C@@H](CN)[C@H](O)C[C@@H]9O8)C[C@@H](C)[C@H]7O6)O[C@@H]5C[C@H]4O[C@H]3C[C@H]3O[C@H](CC[C@@H]1O2)C[C@H](C)C3=C.C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@@H](O3)[C@@H]3O[C@H](CC[C@H]3O[C@@H]6[C@@H]5O4)CC(=O)O[C@@H]3[C@H](C)[C@@H]4O[C@@H]5C[C@]6(C[C@@H]7O[C@]8(C[C@@H](C)[C@H]9O[C@@H](CN=[N+]=[N-])[C@H](O)C[C@@H]9O8)C[C@@H](C)[C@H]7O6)O[C@@H]5C[C@H]4O[C@H]3C[C@H]3O[C@H](CC[C@@H]1O2)C[C@H](C)C3=C
InChIInChI=1S/C58H81N3O17.C58H83NO17.CH4/c1-25-13-31-7-9-35-26(2)14-33(64-35)11-12-56-22-43-52(77-56)53-54(70-43)55(78-56)51-36(68-53)10-8-32(66-51)15-46(63)72-50-30(6)49-40(67-39(50)17-37(65-31)29(25)5)18-38-42(69-49)21-58(73-38)23-44-48(76-58)28(4)20-57(75-44)19-27(3)47-41(74-57)16-34(62)45(71-47)24-60-61-59;1-25-13-31-7-9-35-26(2)14-33(62-35)11-12-56-22-43-52(75-56)53-54(68-43)55(76-56)51-36(66-53)10-8-32(64-51)15-46(61)70-50-30(6)49-40(65-39(50)17-37(63-31)29(25)5)18-38-42(67-49)21-58(71-38)23-44-48(74-58)28(4)20-57(73-44)19-27(3)47-41(72-57)16-34(60)45(24-59)69-47;/h25,27-28,30-45,47-55,62H,2,5,7-24H2,1,3-4,6H3;25,27-28,30-45,47-55,60H,2,5,7-24,59H2,1,3-4,6H3;1H4/t2*25-,27+,28+,30+,31+,32+,33-,34+,35-,36+,37+,38+,39-,40+,41-,42+,43-,44-,45-,47+,48+,49-,50+,51+,52+,53+,54-,55-,56-,57+,58-;/m00./s1
InChIKeyBJOLDORZTOYELQ-KWBHYACVSA-N
XLogP12.27
TPSA426.28 Ų
H-Bond Donors3
H-Bond Acceptors36
Rotatable Bonds3
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002174.62
LogP ≤ 512.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1036

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Related Compounds

E-7130
CID 155907622
CID 159076907
CID 159076907
CID 158379764
CID 158379764
CID 89291968
CID 89291968
CID 44581727
CID 44581727
CID 167263649
CID 167263649
CID 167263936
CID 167263936
CID 166675955
CID 166675955
(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
(3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-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 166676074
Halichondrin B
CID 5488895
CID 137402553
CID 137402553

Frequently Asked Questions

What is the IUPAC name of CID 157369358?
The IUPAC name of CID 157369358 (CID 157369358) is not available.
What is the SMILES notation for CID 157369358?
The canonical SMILES for CID 157369358 is C.C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@@H](O3)[C@@H]3O[C@H](CC[C@H]3O[C@@H]6[C@@H]5O4)CC(=O)O[C@@H]3[C@H](C)[C@@H]4O[C@@H]5C[C@]6(C[C@@H]7O[C@]8(C[C@@H](C)[C@H]9O[C@@H](CN)[C@H](O)C[C@@H]9O8)C[C@@H](C)[C@H]7O6)O[C@@H]5C[C@H]4O[C@H]3C[C@H]3O[C@H](CC[C@@H]1O2)C[C@H](C)C3=C.C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@@H](O3)[C@@H]3O[C@H](CC[C@H]3O[C@@H]6[C@@H]5O4)CC(=O)O[C@@H]3[C@H](C)[C@@H]4O[C@@H]5C[C@]6(C[C@@H]7O[C@]8(C[C@@H](C)[C@H]9O[C@@H](CN=[N+]=[N-])[C@H](O)C[C@@H]9O8)C[C@@H](C)[C@H]7O6)O[C@@H]5C[C@H]4O[C@H]3C[C@H]3O[C@H](CC[C@@H]1O2)C[C@H](C)C3=C.
What is the InChIKey of CID 157369358?
The InChIKey is BJOLDORZTOYELQ-KWBHYACVSA-N. The full InChI is InChI=1S/C58H81N3O17.C58H83NO17.CH4/c1-25-13-31-7-9-35-26(2)14-33(64-35)11-12-56-22-43-52(77-56)53-54(70-43)55(78-56)51-36(68-53)10-8-32(66-51)15-46(63)72-50-30(6)49-40(67-39(50)17-37(65-31)29(25)5)18-38-42(69-49)21-58(73-38)23-44-48(76-58)28(4)20-57(75-44)19-27(3)47-41(74-57)16-34(62)45(71-47)24-60-61-59;1-25-13-31-7-9-35-26(2)14-33(62-35)11-12-56-22-43-52(75-56)53-54(68-43)55(76-56)51-36(66-53)10-8-32(64-51)15-46(61)70-50-30(6)49-40(65-39(50)17-37(63-31)29(25)5)18-38-42(67-49)21-58(71-38)23-44-48(74-58)28(4)20-57(73-44)19-27(3)47-41(72-57)16-34(60)45(24-59)69-47;/h25,27-28,30-45,47-55,62H,2,5,7-24H2,1,3-4,6H3;25,27-28,30-45,47-55,60H,2,5,7-24,59H2,1,3-4,6H3;1H4/t2*25-,27+,28+,30+,31+,32+,33-,34+,35-,36+,37+,38+,39-,40+,41-,42+,43-,44-,45-,47+,48+,49-,50+,51+,52+,53+,54-,55-,56-,57+,58-;/m00./s1.
What are the key properties of CID 157369358?
CID 157369358 has a molecular weight of 2174.62 g/mol, XLogP of 12.27, 3 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157369358 is sourced from PubChem (CID 157369358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).