CID 140895436

C52H74N4O12 — CID 140895436

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/C52H74N4O12/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/h17-22,37-40H,23-30H2,1-16H3
InChIKeyUWFDPVBTFTWYFQ-UHFFFAOYSA-N
MW947.18 g/mol
LogP8.88
Rot. Bonds13

About CID 140895436

CID 140895436 (PubChem CID 140895436) has the molecular formula C52H74N4O12 and a molecular weight of 947.18 g/mol.

Molecular Properties

Compound NameCID 140895436
PubChem CID140895436
Molecular FormulaC52H74N4O12
Molecular Weight947.18 g/mol
Exact Mass946.53
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/C52H74N4O12/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/h17-22,37-40H,23-30H2,1-16H3
InChIKeyUWFDPVBTFTWYFQ-UHFFFAOYSA-N
XLogP8.88
TPSA197.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.18
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 140895436?
The IUPAC name of CID 140895436 (CID 140895436) is not available.
What is the SMILES notation for CID 140895436?
The canonical SMILES for CID 140895436 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 140895436?
The InChIKey is UWFDPVBTFTWYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H74N4O12/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/h17-22,37-40H,23-30H2,1-16H3.
What are the key properties of CID 140895436?
CID 140895436 has a molecular weight of 947.18 g/mol, XLogP of 8.88, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140895436 is sourced from PubChem (CID 140895436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).