CID 59076036

C61H97O16Si4Y-2 — CID 59076036

IUPAC—
SMILESCCC(C)(C)C(=O)O[C-](C)C.COC(=O)C1CC2CC1C(C1C(=O)OC(=O)C1CC(C)(CC(C)(C(=O)O[C-](C)C)C1C3CCC(C3)C1C)C(=O)OCO[Si]1(C)C[Si](C)C[Si](C)C[Si](C)C1)C2C1C(C)C2CC1C(C(=O)OC)C2C(=O)O.[Y]
InChIInChI=1S/C52H80O14Si4.C9H17O2.Y/c1-26(2)65-50(60)52(6,43-27(3)29-13-14-30(43)15-29)20-51(5,49(59)63-21-64-70(12)24-68(10)22-67(9)23-69(11)25-70)19-36-42(48(58)66-46(36)56)39-33-16-31(17-34(33)45(55)61-7)38(39)37-28(4)32-18-35(37)41(47(57)62-8)40(32)44(53)54;1-6-9(4,5)8(10)11-7(2)3;/h27-43H,13-25H2,1-12H3,(H,53,54);6H2,1-5H3;/q2*-1;
InChIKeyZLBCVYLFCKIWCS-UHFFFAOYSA-N
MW1287.68 g/mol
LogP10.52
Rot. Bonds19

About CID 59076036

CID 59076036 (PubChem CID 59076036) has the molecular formula C61H97O16Si4Y-2 and a molecular weight of 1287.68 g/mol.

Molecular Properties

Compound NameCID 59076036
PubChem CID59076036
Molecular FormulaC61H97O16Si4Y-2
Molecular Weight1287.68 g/mol
Exact Mass1286.49
IUPAC Name—
SMILESCCC(C)(C)C(=O)O[C-](C)C.COC(=O)C1CC2CC1C(C1C(=O)OC(=O)C1CC(C)(CC(C)(C(=O)O[C-](C)C)C1C3CCC(C3)C1C)C(=O)OCO[Si]1(C)C[Si](C)C[Si](C)C[Si](C)C1)C2C1C(C)C2CC1C(C(=O)OC)C2C(=O)O.[Y]
InChIInChI=1S/C52H80O14Si4.C9H17O2.Y/c1-26(2)65-50(60)52(6,43-27(3)29-13-14-30(43)15-29)20-51(5,49(59)63-21-64-70(12)24-68(10)22-67(9)23-69(11)25-70)19-36-42(48(58)66-46(36)56)39-33-16-31(17-34(33)45(55)61-7)38(39)37-28(4)32-18-35(37)41(47(57)62-8)40(32)44(53)54;1-6-9(4,5)8(10)11-7(2)3;/h27-43H,13-25H2,1-12H3,(H,53,54);6H2,1-5H3;/q2*-1;
InChIKeyZLBCVYLFCKIWCS-UHFFFAOYSA-N
XLogP10.52
TPSA221.40 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.68
LogP ≤ 510.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59076036?
The IUPAC name of CID 59076036 (CID 59076036) is not available.
What is the SMILES notation for CID 59076036?
The canonical SMILES for CID 59076036 is CCC(C)(C)C(=O)O[C-](C)C.COC(=O)C1CC2CC1C(C1C(=O)OC(=O)C1CC(C)(CC(C)(C(=O)O[C-](C)C)C1C3CCC(C3)C1C)C(=O)OCO[Si]1(C)C[Si](C)C[Si](C)C[Si](C)C1)C2C1C(C)C2CC1C(C(=O)OC)C2C(=O)O.[Y].
What is the InChIKey of CID 59076036?
The InChIKey is ZLBCVYLFCKIWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H80O14Si4.C9H17O2.Y/c1-26(2)65-50(60)52(6,43-27(3)29-13-14-30(43)15-29)20-51(5,49(59)63-21-64-70(12)24-68(10)22-67(9)23-69(11)25-70)19-36-42(48(58)66-46(36)56)39-33-16-31(17-34(33)45(55)61-7)38(39)37-28(4)32-18-35(37)41(47(57)62-8)40(32)44(53)54;1-6-9(4,5)8(10)11-7(2)3;/h27-43H,13-25H2,1-12H3,(H,53,54);6H2,1-5H3;/q2*-1;.
What are the key properties of CID 59076036?
CID 59076036 has a molecular weight of 1287.68 g/mol, XLogP of 10.52, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59076036 is sourced from PubChem (CID 59076036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).