CID 159076907

C118H170O35 — CID 159076907

IUPAC—
SMILESC.C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC2OC9(CC2OC1C8C)CC1OC2(CC(C)C8OC(CC)C(O)CC8O2)CC(C)C1O9)OC7C6O3)C5O4.C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC2OC9(CC2OC1C8C)CC1OC2(CC(C)C8OC(CO)C(O)CC8O2)CC(C)C1O9)OC7C6O3)C5O4
InChIInChI=1S/C59H84O17.C58H82O18.CH4/c1-8-36-35(60)18-43-48(66-36)28(4)21-58(72-43)22-29(5)49-46(73-58)25-59(74-49)23-44-40(71-59)20-42-50(68-44)31(7)51-41(65-42)19-39-30(6)26(2)15-32(63-39)9-11-37-27(3)16-34(62-37)13-14-57-24-45-53(75-57)54-55(69-45)56(76-57)52-38(67-54)12-10-33(64-52)17-47(61)70-51;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;/h26,28-29,31-46,48-56,60H,3,6,8-25H2,1-2,4-5,7H3;25,27-28,30-45,47-55,59-60H,2,5,7-24H2,1,3-4,6H3;1H4
InChIKeyKAJBXKFEMNCPHB-UHFFFAOYSA-N
MW2148.62 g/mol
LogP12.40
Rot. Bonds2

About CID 159076907

CID 159076907 (PubChem CID 159076907) has the molecular formula C118H170O35 and a molecular weight of 2148.62 g/mol.

Molecular Properties

Compound NameCID 159076907
PubChem CID159076907
Molecular FormulaC118H170O35
Molecular Weight2148.62 g/mol
Exact Mass2147.15
IUPAC Name—
SMILESC.C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC2OC9(CC2OC1C8C)CC1OC2(CC(C)C8OC(CC)C(O)CC8O2)CC(C)C1O9)OC7C6O3)C5O4.C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC2OC9(CC2OC1C8C)CC1OC2(CC(C)C8OC(CO)C(O)CC8O2)CC(C)C1O9)OC7C6O3)C5O4
InChIInChI=1S/C59H84O17.C58H82O18.CH4/c1-8-36-35(60)18-43-48(66-36)28(4)21-58(72-43)22-29(5)49-46(73-58)25-59(74-49)23-44-40(71-59)20-42-50(68-44)31(7)51-41(65-42)19-39-30(6)26(2)15-32(63-39)9-11-37-27(3)16-34(62-37)13-14-57-24-45-53(75-57)54-55(69-45)56(76-57)52-38(67-54)12-10-33(64-52)17-47(61)70-51;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;/h26,28-29,31-46,48-56,60H,3,6,8-25H2,1-2,4-5,7H3;25,27-28,30-45,47-55,59-60H,2,5,7-24H2,1,3-4,6H3;1H4
InChIKeyKAJBXKFEMNCPHB-UHFFFAOYSA-N
XLogP12.40
TPSA371.73 Ų
H-Bond Donors3
H-Bond Acceptors35
Rotatable Bonds2
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002148.62
LogP ≤ 512.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1035

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 159076907?
The IUPAC name of CID 159076907 (CID 159076907) is not available.
What is the SMILES notation for CID 159076907?
The canonical SMILES for CID 159076907 is C.C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC2OC9(CC2OC1C8C)CC1OC2(CC(C)C8OC(CC)C(O)CC8O2)CC(C)C1O9)OC7C6O3)C5O4.C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC2OC9(CC2OC1C8C)CC1OC2(CC(C)C8OC(CO)C(O)CC8O2)CC(C)C1O9)OC7C6O3)C5O4.
What is the InChIKey of CID 159076907?
The InChIKey is KAJBXKFEMNCPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H84O17.C58H82O18.CH4/c1-8-36-35(60)18-43-48(66-36)28(4)21-58(72-43)22-29(5)49-46(73-58)25-59(74-49)23-44-40(71-59)20-42-50(68-44)31(7)51-41(65-42)19-39-30(6)26(2)15-32(63-39)9-11-37-27(3)16-34(62-37)13-14-57-24-45-53(75-57)54-55(69-45)56(76-57)52-38(67-54)12-10-33(64-52)17-47(61)70-51;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;/h26,28-29,31-46,48-56,60H,3,6,8-25H2,1-2,4-5,7H3;25,27-28,30-45,47-55,59-60H,2,5,7-24H2,1,3-4,6H3;1H4.
What are the key properties of CID 159076907?
CID 159076907 has a molecular weight of 2148.62 g/mol, XLogP of 12.40, 2 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159076907 is sourced from PubChem (CID 159076907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).