CID 167623903

C39H59NO9 — CID 167623903

IUPAC—
SMILESCOC(=O)C[C@@H]1CCCC(=O)C1.COC(=O)C[C@@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3.CON=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H28O5.C11H17NO.C9H14O3/c1-21-17(20)10-12-3-2-4-18(11-12)22-19(24-23-18)15-6-13-5-14(8-15)9-16(19)7-13;1-13-12-11-9-3-7-2-8(5-9)6-10(11)4-7;1-12-9(11)6-7-3-2-4-8(10)5-7/h12-16H,2-11H2,1H3;7-10H,2-6H2,1H3;7H,2-6H2,1H3/b;12-11-;/t12-,13?,14?,15?,16?,18+,19?;;7-/m0.1/s1
InChIKeyMUYBXDUWYCIDHR-VUFHPUKNSA-N
MW685.90 g/mol
LogP7.32
Rot. Bonds5

About CID 167623903

CID 167623903 (PubChem CID 167623903) has the molecular formula C39H59NO9 and a molecular weight of 685.90 g/mol.

Molecular Properties

Compound NameCID 167623903
PubChem CID167623903
Molecular FormulaC39H59NO9
Molecular Weight685.90 g/mol
Exact Mass685.42
IUPAC Name—
SMILESCOC(=O)C[C@@H]1CCCC(=O)C1.COC(=O)C[C@@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3.CON=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H28O5.C11H17NO.C9H14O3/c1-21-17(20)10-12-3-2-4-18(11-12)22-19(24-23-18)15-6-13-5-14(8-15)9-16(19)7-13;1-13-12-11-9-3-7-2-8(5-9)6-10(11)4-7;1-12-9(11)6-7-3-2-4-8(10)5-7/h12-16H,2-11H2,1H3;7-10H,2-6H2,1H3;7H,2-6H2,1H3/b;12-11-;/t12-,13?,14?,15?,16?,18+,19?;;7-/m0.1/s1
InChIKeyMUYBXDUWYCIDHR-VUFHPUKNSA-N
XLogP7.32
TPSA118.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.90
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167623903?
The IUPAC name of CID 167623903 (CID 167623903) is not available.
What is the SMILES notation for CID 167623903?
The canonical SMILES for CID 167623903 is COC(=O)C[C@@H]1CCCC(=O)C1.COC(=O)C[C@@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3.CON=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of CID 167623903?
The InChIKey is MUYBXDUWYCIDHR-VUFHPUKNSA-N. The full InChI is InChI=1S/C19H28O5.C11H17NO.C9H14O3/c1-21-17(20)10-12-3-2-4-18(11-12)22-19(24-23-18)15-6-13-5-14(8-15)9-16(19)7-13;1-13-12-11-9-3-7-2-8(5-9)6-10(11)4-7;1-12-9(11)6-7-3-2-4-8(10)5-7/h12-16H,2-11H2,1H3;7-10H,2-6H2,1H3;7H,2-6H2,1H3/b;12-11-;/t12-,13?,14?,15?,16?,18+,19?;;7-/m0.1/s1.
What are the key properties of CID 167623903?
CID 167623903 has a molecular weight of 685.90 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167623903 is sourced from PubChem (CID 167623903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).