CID 140895338

C52H76N4O12 — CID 140895338

IUPAC—
SMILESCC1(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)N(O)C3(C)C)cc(-c3cc(C(=O)OCC4CC(C)(C)N([O])C4(C)C)cc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c3)c2)C(C)(C)N1[O]
InChIInChI=1S/C52H76N4O12/c1-45(2)23-37(49(9,10)53(45)61)27-65-41(57)33-17-31(18-34(21-33)42(58)66-28-38-24-46(3,4)54(62)50(38,11)12)32-19-35(43(59)67-29-39-25-47(5,6)55(63)51(39,13)14)22-36(20-32)44(60)68-30-40-26-48(7,8)56(64)52(40,15)16/h17-22,37-40,61,63H,23-30H2,1-16H3
InChIKeyCEZUEQPJGFEUEG-UHFFFAOYSA-N
MW949.20 g/mol
LogP8.97
Rot. Bonds13

About CID 140895338

CID 140895338 (PubChem CID 140895338) has the molecular formula C52H76N4O12 and a molecular weight of 949.20 g/mol.

Molecular Properties

Compound NameCID 140895338
PubChem CID140895338
Molecular FormulaC52H76N4O12
Molecular Weight949.20 g/mol
Exact Mass948.55
IUPAC Name—
SMILESCC1(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)N(O)C3(C)C)cc(-c3cc(C(=O)OCC4CC(C)(C)N([O])C4(C)C)cc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c3)c2)C(C)(C)N1[O]
InChIInChI=1S/C52H76N4O12/c1-45(2)23-37(49(9,10)53(45)61)27-65-41(57)33-17-31(18-34(21-33)42(58)66-28-38-24-46(3,4)54(62)50(38,11)12)32-19-35(43(59)67-29-39-25-47(5,6)55(63)51(39,13)14)22-36(20-32)44(60)68-30-40-26-48(7,8)56(64)52(40,15)16/h17-22,37-40,61,63H,23-30H2,1-16H3
InChIKeyCEZUEQPJGFEUEG-UHFFFAOYSA-N
XLogP8.97
TPSA198.42 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.20
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 140895338?
The IUPAC name of CID 140895338 (CID 140895338) is not available.
What is the SMILES notation for CID 140895338?
The canonical SMILES for CID 140895338 is CC1(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)N(O)C3(C)C)cc(-c3cc(C(=O)OCC4CC(C)(C)N([O])C4(C)C)cc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c3)c2)C(C)(C)N1[O].
What is the InChIKey of CID 140895338?
The InChIKey is CEZUEQPJGFEUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76N4O12/c1-45(2)23-37(49(9,10)53(45)61)27-65-41(57)33-17-31(18-34(21-33)42(58)66-28-38-24-46(3,4)54(62)50(38,11)12)32-19-35(43(59)67-29-39-25-47(5,6)55(63)51(39,13)14)22-36(20-32)44(60)68-30-40-26-48(7,8)56(64)52(40,15)16/h17-22,37-40,61,63H,23-30H2,1-16H3.
What are the key properties of CID 140895338?
CID 140895338 has a molecular weight of 949.20 g/mol, XLogP of 8.97, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140895338 is sourced from PubChem (CID 140895338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).