[(5Z,9Z,14Z)-2,2,5,7,8,12,12,17,18-nonamethyl-15-phenyl-3,13,22,24-tetrahydrocorrin-1-yl]methyl acetate

C37H44N4O2 — CID 164677531

IUPAC[(5Z,9Z,14Z)-2,2,5,7,8,12,12,17,18-nonamethyl-15-phenyl-3,13,22,24-tetrahydrocorrin-1-yl]methyl acetate
SMILESCC(=O)OCC12N=C(CC1(C)C)/C(C)=c1\[nH]/c(c(C)c1C)=C\C1=N/C(=C(/c3ccccc3)c3[nH]c2c(C)c3C)CC1(C)C
InChIInChI=1S/C37H44N4O2/c1-20-21(2)32-24(5)28-18-36(9,10)37(41-28,19-43-25(6)42)34-23(4)22(3)33(40-34)31(26-14-12-11-13-15-26)29-17-35(7,8)30(38-29)16-27(20)39-32/h11-16,39-40H,17-19H2,1-10H3/b27-16-,31-29-,32-24-
InChIKeyVCKOHWZBQJBPHH-RCMKEQBZSA-N
MW576.79 g/mol
LogP6.50
Rot. Bonds3

About [(5Z,9Z,14Z)-2,2,5,7,8,12,12,17,18-nonamethyl-15-phenyl-3,13,22,24-tetrahydrocorrin-1-yl]methyl acetate

[(5Z,9Z,14Z)-2,2,5,7,8,12,12,17,18-nonamethyl-15-phenyl-3,13,22,24-tetrahydrocorrin-1-yl]methyl acetate (PubChem CID 164677531) has the molecular formula C37H44N4O2 and a molecular weight of 576.79 g/mol. Its IUPAC name is [(5Z,9Z,14Z)-2,2,5,7,8,12,12,17,18-nonamethyl-15-phenyl-3,13,22,24-tetrahydrocorrin-1-yl]methyl acetate.

Molecular Properties

Compound Name[(5Z,9Z,14Z)-2,2,5,7,8,12,12,17,18-nonamethyl-15-phenyl-3,13,22,24-tetrahydrocorrin-1-yl]methyl acetate
PubChem CID164677531
Molecular FormulaC37H44N4O2
Molecular Weight576.79 g/mol
Exact Mass576.35
IUPAC Name[(5Z,9Z,14Z)-2,2,5,7,8,12,12,17,18-nonamethyl-15-phenyl-3,13,22,24-tetrahydrocorrin-1-yl]methyl acetate
SMILESCC(=O)OCC12N=C(CC1(C)C)/C(C)=c1\[nH]/c(c(C)c1C)=C\C1=N/C(=C(/c3ccccc3)c3[nH]c2c(C)c3C)CC1(C)C
InChIInChI=1S/C37H44N4O2/c1-20-21(2)32-24(5)28-18-36(9,10)37(41-28,19-43-25(6)42)34-23(4)22(3)33(40-34)31(26-14-12-11-13-15-26)29-17-35(7,8)30(38-29)16-27(20)39-32/h11-16,39-40H,17-19H2,1-10H3/b27-16-,31-29-,32-24-
InChIKeyVCKOHWZBQJBPHH-RCMKEQBZSA-N
XLogP6.50
TPSA82.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(5Z,9Z,14Z)-2,2,5,7,8,12,12,17,18-nonamethyl-15-phenyl-3,13,22,24-tetrahydrocorrin-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5Z,9Z,14Z)-2,2,5,7,8,12,12,17,18-nonamethyl-15-phenyl-3,13,22,24-tetrahydrocorrin-1-yl]methyl acetate?
The IUPAC name of [(5Z,9Z,14Z)-2,2,5,7,8,12,12,17,18-nonamethyl-15-phenyl-3,13,22,24-tetrahydrocorrin-1-yl]methyl acetate (CID 164677531) is [(5Z,9Z,14Z)-2,2,5,7,8,12,12,17,18-nonamethyl-15-phenyl-3,13,22,24-tetrahydrocorrin-1-yl]methyl acetate.
What is the SMILES notation for [(5Z,9Z,14Z)-2,2,5,7,8,12,12,17,18-nonamethyl-15-phenyl-3,13,22,24-tetrahydrocorrin-1-yl]methyl acetate?
The canonical SMILES for [(5Z,9Z,14Z)-2,2,5,7,8,12,12,17,18-nonamethyl-15-phenyl-3,13,22,24-tetrahydrocorrin-1-yl]methyl acetate is CC(=O)OCC12N=C(CC1(C)C)/C(C)=c1\[nH]/c(c(C)c1C)=C\C1=N/C(=C(/c3ccccc3)c3[nH]c2c(C)c3C)CC1(C)C.
What is the InChIKey of [(5Z,9Z,14Z)-2,2,5,7,8,12,12,17,18-nonamethyl-15-phenyl-3,13,22,24-tetrahydrocorrin-1-yl]methyl acetate?
The InChIKey is VCKOHWZBQJBPHH-RCMKEQBZSA-N. The full InChI is InChI=1S/C37H44N4O2/c1-20-21(2)32-24(5)28-18-36(9,10)37(41-28,19-43-25(6)42)34-23(4)22(3)33(40-34)31(26-14-12-11-13-15-26)29-17-35(7,8)30(38-29)16-27(20)39-32/h11-16,39-40H,17-19H2,1-10H3/b27-16-,31-29-,32-24-.
What are the key properties of [(5Z,9Z,14Z)-2,2,5,7,8,12,12,17,18-nonamethyl-15-phenyl-3,13,22,24-tetrahydrocorrin-1-yl]methyl acetate?
[(5Z,9Z,14Z)-2,2,5,7,8,12,12,17,18-nonamethyl-15-phenyl-3,13,22,24-tetrahydrocorrin-1-yl]methyl acetate has a molecular weight of 576.79 g/mol, XLogP of 6.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z,9Z,14Z)-2,2,5,7,8,12,12,17,18-nonamethyl-15-phenyl-3,13,22,24-tetrahydrocorrin-1-yl]methyl acetate is sourced from PubChem (CID 164677531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).