CID 11967310

C44H74N4O12 — CID 11967310

IUPAC—
SMILESCC1(C)CC(OC(=O)CC(C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)C(CC(=O)OC2CC(C)(C)N([O])C(C)(C)C2)C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)CC(C)(C)N1[O]
InChIInChI=1S/C44H74N4O12/c1-37(2)19-27(20-38(3,4)45(37)53)57-33(49)17-31(35(51)59-29-23-41(9,10)47(55)42(11,12)24-29)32(36(52)60-30-25-43(13,14)48(56)44(15,16)26-30)18-34(50)58-28-21-39(5,6)46(54)40(7,8)22-28/h27-32H,17-26H2,1-16H3
InChIKeyVAKGYPQEQDXFTH-UHFFFAOYSA-N
MW851.09 g/mol
LogP6.64
Rot. Bonds11

About CID 11967310

CID 11967310 (PubChem CID 11967310) has the molecular formula C44H74N4O12 and a molecular weight of 851.09 g/mol.

Molecular Properties

Compound NameCID 11967310
PubChem CID11967310
Molecular FormulaC44H74N4O12
Molecular Weight851.09 g/mol
Exact Mass850.53
IUPAC Name—
SMILESCC1(C)CC(OC(=O)CC(C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)C(CC(=O)OC2CC(C)(C)N([O])C(C)(C)C2)C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)CC(C)(C)N1[O]
InChIInChI=1S/C44H74N4O12/c1-37(2)19-27(20-38(3,4)45(37)53)57-33(49)17-31(35(51)59-29-23-41(9,10)47(55)42(11,12)24-29)32(36(52)60-30-25-43(13,14)48(56)44(15,16)26-30)18-34(50)58-28-21-39(5,6)46(54)40(7,8)22-28/h27-32H,17-26H2,1-16H3
InChIKeyVAKGYPQEQDXFTH-UHFFFAOYSA-N
XLogP6.64
TPSA197.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.09
LogP ≤ 56.64
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 11967310?
The IUPAC name of CID 11967310 (CID 11967310) is not available.
What is the SMILES notation for CID 11967310?
The canonical SMILES for CID 11967310 is CC1(C)CC(OC(=O)CC(C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)C(CC(=O)OC2CC(C)(C)N([O])C(C)(C)C2)C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)CC(C)(C)N1[O].
What is the InChIKey of CID 11967310?
The InChIKey is VAKGYPQEQDXFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74N4O12/c1-37(2)19-27(20-38(3,4)45(37)53)57-33(49)17-31(35(51)59-29-23-41(9,10)47(55)42(11,12)24-29)32(36(52)60-30-25-43(13,14)48(56)44(15,16)26-30)18-34(50)58-28-21-39(5,6)46(54)40(7,8)22-28/h27-32H,17-26H2,1-16H3.
What are the key properties of CID 11967310?
CID 11967310 has a molecular weight of 851.09 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11967310 is sourced from PubChem (CID 11967310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).