2,3,7,8,12,13,17,18-octamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin

C27H50N4 — CID 90933027

IUPAC2,3,7,8,12,13,17,18-octamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin
SMILESCC1C2CC3NC(CC4NC(C(C)C4C)C4NC(CC(N2)C1C)C(C)C4C)C(C)C3C
InChIInChI=1S/C27H50N4/c1-12-14(3)22-10-24-16(5)18(7)26(30-24)27-19(8)17(6)25(31-27)11-23-15(4)13(2)21(29-23)9-20(12)28-22/h12-31H,9-11H2,1-8H3
InChIKeyVFCUVGILXXYVNZ-UHFFFAOYSA-N
MW430.73 g/mol
LogP3.62
Rot. Bonds

About 2,3,7,8,12,13,17,18-octamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin

2,3,7,8,12,13,17,18-octamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin (PubChem CID 90933027) has the molecular formula C27H50N4 and a molecular weight of 430.73 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin
PubChem CID90933027
Molecular FormulaC27H50N4
Molecular Weight430.73 g/mol
Exact Mass430.40
IUPAC Name2,3,7,8,12,13,17,18-octamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin
SMILESCC1C2CC3NC(CC4NC(C(C)C4C)C4NC(CC(N2)C1C)C(C)C4C)C(C)C3C
InChIInChI=1S/C27H50N4/c1-12-14(3)22-10-24-16(5)18(7)26(30-24)27-19(8)17(6)25(31-27)11-23-15(4)13(2)21(29-23)9-20(12)28-22/h12-31H,9-11H2,1-8H3
InChIKeyVFCUVGILXXYVNZ-UHFFFAOYSA-N
XLogP3.62
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.73
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2,3,7,8,12,13,17,18-octamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin (CID 90933027) is 2,3,7,8,12,13,17,18-octamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin is CC1C2CC3NC(CC4NC(C(C)C4C)C4NC(CC(N2)C1C)C(C)C4C)C(C)C3C.
What is the InChIKey of 2,3,7,8,12,13,17,18-octamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
The InChIKey is VFCUVGILXXYVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N4/c1-12-14(3)22-10-24-16(5)18(7)26(30-24)27-19(8)17(6)25(31-27)11-23-15(4)13(2)21(29-23)9-20(12)28-22/h12-31H,9-11H2,1-8H3.
What are the key properties of 2,3,7,8,12,13,17,18-octamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
2,3,7,8,12,13,17,18-octamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin has a molecular weight of 430.73 g/mol, XLogP of 3.62, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin is sourced from PubChem (CID 90933027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).