CID 140598426

C46H70N4O12 — CID 140598426

IUPAC—
SMILESCC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N([O])C(C)(C)C3)c(C(=O)OC3CC(C)(C)N([O])C(C)(C)C3)cc2C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)CC(C)(C)N1[O]
InChIInChI=1S/C46H70N4O12/c1-39(2)19-27(20-40(3,4)47(39)55)59-35(51)31-17-33(37(53)61-29-23-43(9,10)49(57)44(11,12)24-29)34(38(54)62-30-25-45(13,14)50(58)46(15,16)26-30)18-32(31)36(52)60-28-21-41(5,6)48(56)42(7,8)22-28/h17-18,27-30H,19-26H2,1-16H3
InChIKeyWBOMVCVPKHLEOS-UHFFFAOYSA-N
MW871.08 g/mol
LogP7.78
Rot. Bonds8

About CID 140598426

CID 140598426 (PubChem CID 140598426) has the molecular formula C46H70N4O12 and a molecular weight of 871.08 g/mol.

Molecular Properties

Compound NameCID 140598426
PubChem CID140598426
Molecular FormulaC46H70N4O12
Molecular Weight871.08 g/mol
Exact Mass870.50
IUPAC Name—
SMILESCC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N([O])C(C)(C)C3)c(C(=O)OC3CC(C)(C)N([O])C(C)(C)C3)cc2C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)CC(C)(C)N1[O]
InChIInChI=1S/C46H70N4O12/c1-39(2)19-27(20-40(3,4)47(39)55)59-35(51)31-17-33(37(53)61-29-23-43(9,10)49(57)44(11,12)24-29)34(38(54)62-30-25-45(13,14)50(58)46(15,16)26-30)18-32(31)36(52)60-28-21-41(5,6)48(56)42(7,8)22-28/h17-18,27-30H,19-26H2,1-16H3
InChIKeyWBOMVCVPKHLEOS-UHFFFAOYSA-N
XLogP7.78
TPSA197.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.08
LogP ≤ 57.78
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 140598426?
The IUPAC name of CID 140598426 (CID 140598426) is not available.
What is the SMILES notation for CID 140598426?
The canonical SMILES for CID 140598426 is CC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N([O])C(C)(C)C3)c(C(=O)OC3CC(C)(C)N([O])C(C)(C)C3)cc2C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)CC(C)(C)N1[O].
What is the InChIKey of CID 140598426?
The InChIKey is WBOMVCVPKHLEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H70N4O12/c1-39(2)19-27(20-40(3,4)47(39)55)59-35(51)31-17-33(37(53)61-29-23-43(9,10)49(57)44(11,12)24-29)34(38(54)62-30-25-45(13,14)50(58)46(15,16)26-30)18-32(31)36(52)60-28-21-41(5,6)48(56)42(7,8)22-28/h17-18,27-30H,19-26H2,1-16H3.
What are the key properties of CID 140598426?
CID 140598426 has a molecular weight of 871.08 g/mol, XLogP of 7.78, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140598426 is sourced from PubChem (CID 140598426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).