CID 166534454

C58H84AcNO12- — CID 166534454

IUPAC—
SMILESCC1=C2[CH-]C(=O)C3(C)C(O)CC4OCC4C3CC(O)(C[C@@H]1OC(=O)CCc1ccccc1)C2(C)C.CCCCCCCC/C=C\CCCCCCCC1OCC(COC(=O)O)O1.NC(=O)c1ccccc1.[Ac]
InChIInChI=1S/C29H37O6.C22H40O5.C7H7NO.Ac/c1-17-20-12-24(30)28(4)21(19-16-34-22(19)13-25(28)31)14-29(33,27(20,2)3)15-23(17)35-26(32)11-10-18-8-6-5-7-9-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-18-20(27-21)19-26-22(23)24;8-7(9)6-4-2-1-3-5-6;/h5-9,12,19,21-23,25,31,33H,10-11,13-16H2,1-4H3;9-10,20-21H,2-8,11-19H2,1H3,(H,23,24);1-5H,(H2,8,9);/q-1;;;/b;10-9-;;/t19?,21?,22?,23-,25?,28?,29?;;;/m0.../s1
InChIKeyKRKZIPDUBHWRDZ-BEWKGURHSA-N
MW1214.30 g/mol
LogP10.83
Rot. Bonds22

About CID 166534454

CID 166534454 (PubChem CID 166534454) has the molecular formula C58H84AcNO12- and a molecular weight of 1214.30 g/mol.

Molecular Properties

Compound NameCID 166534454
PubChem CID166534454
Molecular FormulaC58H84AcNO12-
Molecular Weight1214.30 g/mol
Exact Mass1213.63
IUPAC Name—
SMILESCC1=C2[CH-]C(=O)C3(C)C(O)CC4OCC4C3CC(O)(C[C@@H]1OC(=O)CCc1ccccc1)C2(C)C.CCCCCCCC/C=C\CCCCCCCC1OCC(COC(=O)O)O1.NC(=O)c1ccccc1.[Ac]
InChIInChI=1S/C29H37O6.C22H40O5.C7H7NO.Ac/c1-17-20-12-24(30)28(4)21(19-16-34-22(19)13-25(28)31)14-29(33,27(20,2)3)15-23(17)35-26(32)11-10-18-8-6-5-7-9-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-18-20(27-21)19-26-22(23)24;8-7(9)6-4-2-1-3-5-6;/h5-9,12,19,21-23,25,31,33H,10-11,13-16H2,1-4H3;9-10,20-21H,2-8,11-19H2,1H3,(H,23,24);1-5H,(H2,8,9);/q-1;;;/b;10-9-;;/t19?,21?,22?,23-,25?,28?,29?;;;/m0.../s1
InChIKeyKRKZIPDUBHWRDZ-BEWKGURHSA-N
XLogP10.83
TPSA201.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001214.30
LogP ≤ 510.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 166534454?
The IUPAC name of CID 166534454 (CID 166534454) is not available.
What is the SMILES notation for CID 166534454?
The canonical SMILES for CID 166534454 is CC1=C2[CH-]C(=O)C3(C)C(O)CC4OCC4C3CC(O)(C[C@@H]1OC(=O)CCc1ccccc1)C2(C)C.CCCCCCCC/C=C\CCCCCCCC1OCC(COC(=O)O)O1.NC(=O)c1ccccc1.[Ac].
What is the InChIKey of CID 166534454?
The InChIKey is KRKZIPDUBHWRDZ-BEWKGURHSA-N. The full InChI is InChI=1S/C29H37O6.C22H40O5.C7H7NO.Ac/c1-17-20-12-24(30)28(4)21(19-16-34-22(19)13-25(28)31)14-29(33,27(20,2)3)15-23(17)35-26(32)11-10-18-8-6-5-7-9-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-18-20(27-21)19-26-22(23)24;8-7(9)6-4-2-1-3-5-6;/h5-9,12,19,21-23,25,31,33H,10-11,13-16H2,1-4H3;9-10,20-21H,2-8,11-19H2,1H3,(H,23,24);1-5H,(H2,8,9);/q-1;;;/b;10-9-;;/t19?,21?,22?,23-,25?,28?,29?;;;/m0.../s1.
What are the key properties of CID 166534454?
CID 166534454 has a molecular weight of 1214.30 g/mol, XLogP of 10.83, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166534454 is sourced from PubChem (CID 166534454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).