E-7130

C58H83NO17 — CID 155907622

IUPAC—
SMILESC=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]7O6)C[C@H](C)[C@@H]6O[C@H](CN)[C@@H](O)C[C@H]6O8)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/C58H83NO17/c1-25-13-31-7-9-35-26(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/h25,27-28,30-45,47-55,60H,2,5,7-24,59H2,1,3-4,6H3/t25-,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-/m0/s1
InChIKeyMJMBDBINYFNDST-VPWQYRPWSA-N
MW1066.29 g/mol
LogP5.14
Rot. Bonds1

About E-7130

E-7130 (PubChem CID 155907622) has the molecular formula C58H83NO17 and a molecular weight of 1066.29 g/mol.

Molecular Properties

Compound NameE-7130
PubChem CID155907622
Molecular FormulaC58H83NO17
Molecular Weight1066.29 g/mol
Exact Mass1065.57
IUPAC Name—
SMILESC=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]7O6)C[C@H](C)[C@@H]6O[C@H](CN)[C@@H](O)C[C@H]6O8)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/C58H83NO17/c1-25-13-31-7-9-35-26(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/h25,27-28,30-45,47-55,60H,2,5,7-24,59H2,1,3-4,6H3/t25-,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-/m0/s1
InChIKeyMJMBDBINYFNDST-VPWQYRPWSA-N
XLogP5.14
TPSA201.77 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds1
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.29
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

CID 157369358
CID 157369358
CID 158379764
CID 158379764
CID 159076907
CID 159076907
CID 89291968
CID 89291968
CID 44581727
CID 44581727
CID 167263649
CID 167263649
(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
CID 166675955
CID 166675955
Halichondrin B
CID 5488895
CID 137401729
CID 137401729
(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,40R,41S)-23-[3-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]-2-oxopropyl]-14,22,26-trimethyl-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 159549016

Frequently Asked Questions

What is the IUPAC name of E-7130?
The IUPAC name of E-7130 (CID 155907622) is not available.
What is the SMILES notation for E-7130?
The canonical SMILES for E-7130 is 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]7O6)C[C@H](C)[C@@H]6O[C@H](CN)[C@@H](O)C[C@H]6O8)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 E-7130?
The InChIKey is MJMBDBINYFNDST-VPWQYRPWSA-N. The full InChI is InChI=1S/C58H83NO17/c1-25-13-31-7-9-35-26(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/h25,27-28,30-45,47-55,60H,2,5,7-24,59H2,1,3-4,6H3/t25-,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-/m0/s1.
What are the key properties of E-7130?
E-7130 has a molecular weight of 1066.29 g/mol, XLogP of 5.14, 1 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for E-7130 is sourced from PubChem (CID 155907622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).