CID 157050507

C123H174O42 — CID 157050507

IUPAC—
SMILESC=C1CC2CCC34CC5(O)OC6C(O3)C3OC(CCC3OC6C5O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC2OC4(CC2OC1C3C)CC1OC2(CC(C)C1O4)CC(C)C1OC(C)C(O)OC1O2.C=CCOC12CC34CCC5CC(=C)C(CCC6CC(C)C(=C)C(CC7OC8CC(OC)C(CC(=O)CC9OC%10(CC(C)C9OC)CC(C)C9OC(CC)C(C)OC9O%10)OC8C(C)C7OC(=O)CC7CCC8OC(C(O1)C(O3)C8O7)C2O4)O6)O5.O=C=O.O=C=O
InChIInChI=1S/C64H94O19.C57H80O19.2CO2/c1-12-20-69-64-30-62-19-18-41-22-32(4)43(71-41)16-14-39-21-31(3)35(7)45(72-39)26-48-55(78-51(66)25-40-15-17-44-56(73-40)57(80-62)58(81-64)59(76-44)60(64)82-62)36(8)54-49(74-48)27-46(67-10)47(77-54)23-38(65)24-50-52(68-11)33(5)28-63(79-50)29-34(6)53-61(83-63)70-37(9)42(13-2)75-53;1-24-14-31-8-10-34-25(2)15-33(62-34)12-13-54-23-57(60)51(75-54)50-49(74-57)48(73-54)47-35(66-50)11-9-32(64-47)16-42(58)68-46-29(6)45-39(65-38(46)17-36(63-31)28(24)5)18-37-40(67-45)21-56(70-37)22-41-43(72-56)26(3)19-55(71-41)20-27(4)44-53(76-55)69-52(59)30(7)61-44;2*2-1-3/h12,31,33-34,36-37,39-50,52-61H,1,4,7,13-30H2,2-3,5-6,8-11H3;24,26-27,29-41,43-53,59-60H,2,5,8-23H2,1,3-4,6-7H3;;
InChIKeyAADLZUHADDXSCG-UHFFFAOYSA-N
MW2324.70 g/mol
LogP11.74
Rot. Bonds10

About CID 157050507

CID 157050507 (PubChem CID 157050507) has the molecular formula C123H174O42 and a molecular weight of 2324.70 g/mol.

Molecular Properties

Compound NameCID 157050507
PubChem CID157050507
Molecular FormulaC123H174O42
Molecular Weight2324.70 g/mol
Exact Mass2323.15
IUPAC Name—
SMILESC=C1CC2CCC34CC5(O)OC6C(O3)C3OC(CCC3OC6C5O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC2OC4(CC2OC1C3C)CC1OC2(CC(C)C1O4)CC(C)C1OC(C)C(O)OC1O2.C=CCOC12CC34CCC5CC(=C)C(CCC6CC(C)C(=C)C(CC7OC8CC(OC)C(CC(=O)CC9OC%10(CC(C)C9OC)CC(C)C9OC(CC)C(C)OC9O%10)OC8C(C)C7OC(=O)CC7CCC8OC(C(O1)C(O3)C8O7)C2O4)O6)O5.O=C=O.O=C=O
InChIInChI=1S/C64H94O19.C57H80O19.2CO2/c1-12-20-69-64-30-62-19-18-41-22-32(4)43(71-41)16-14-39-21-31(3)35(7)45(72-39)26-48-55(78-51(66)25-40-15-17-44-56(73-40)57(80-62)58(81-64)59(76-44)60(64)82-62)36(8)54-49(74-48)27-46(67-10)47(77-54)23-38(65)24-50-52(68-11)33(5)28-63(79-50)29-34(6)53-61(83-63)70-37(9)42(13-2)75-53;1-24-14-31-8-10-34-25(2)15-33(62-34)12-13-54-23-57(60)51(75-54)50-49(74-57)48(73-54)47-35(66-50)11-9-32(64-47)16-42(58)68-46-29(6)45-39(65-38(46)17-36(63-31)28(24)5)18-37-40(67-45)21-56(70-37)22-41-43(72-56)26(3)19-55(71-41)20-27(4)44-53(76-55)69-52(59)30(7)61-44;2*2-1-3/h12,31,33-34,36-37,39-50,52-61H,1,4,7,13-30H2,2-3,5-6,8-11H3;24,26-27,29-41,43-53,59-60H,2,5,8-23H2,1,3-4,6-7H3;;
InChIKeyAADLZUHADDXSCG-UHFFFAOYSA-N
XLogP11.74
TPSA464.54 Ų
H-Bond Donors2
H-Bond Acceptors42
Rotatable Bonds10
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002324.70
LogP ≤ 511.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157050507?
The IUPAC name of CID 157050507 (CID 157050507) is not available.
What is the SMILES notation for CID 157050507?
The canonical SMILES for CID 157050507 is C=C1CC2CCC34CC5(O)OC6C(O3)C3OC(CCC3OC6C5O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC2OC4(CC2OC1C3C)CC1OC2(CC(C)C1O4)CC(C)C1OC(C)C(O)OC1O2.C=CCOC12CC34CCC5CC(=C)C(CCC6CC(C)C(=C)C(CC7OC8CC(OC)C(CC(=O)CC9OC%10(CC(C)C9OC)CC(C)C9OC(CC)C(C)OC9O%10)OC8C(C)C7OC(=O)CC7CCC8OC(C(O1)C(O3)C8O7)C2O4)O6)O5.O=C=O.O=C=O.
What is the InChIKey of CID 157050507?
The InChIKey is AADLZUHADDXSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H94O19.C57H80O19.2CO2/c1-12-20-69-64-30-62-19-18-41-22-32(4)43(71-41)16-14-39-21-31(3)35(7)45(72-39)26-48-55(78-51(66)25-40-15-17-44-56(73-40)57(80-62)58(81-64)59(76-44)60(64)82-62)36(8)54-49(74-48)27-46(67-10)47(77-54)23-38(65)24-50-52(68-11)33(5)28-63(79-50)29-34(6)53-61(83-63)70-37(9)42(13-2)75-53;1-24-14-31-8-10-34-25(2)15-33(62-34)12-13-54-23-57(60)51(75-54)50-49(74-57)48(73-54)47-35(66-50)11-9-32(64-47)16-42(58)68-46-29(6)45-39(65-38(46)17-36(63-31)28(24)5)18-37-40(67-45)21-56(70-37)22-41-43(72-56)26(3)19-55(71-41)20-27(4)44-53(76-55)69-52(59)30(7)61-44;2*2-1-3/h12,31,33-34,36-37,39-50,52-61H,1,4,7,13-30H2,2-3,5-6,8-11H3;24,26-27,29-41,43-53,59-60H,2,5,8-23H2,1,3-4,6-7H3;;.
What are the key properties of CID 157050507?
CID 157050507 has a molecular weight of 2324.70 g/mol, XLogP of 11.74, 10 rotatable bonds, 2 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157050507 is sourced from PubChem (CID 157050507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).