methyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate

C27H45NO4 — CID 58311124

IUPACmethyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate
SMILESCOC(=O)[C@@H]1CCCCCCCCCC(C)(C)[C@H](C)C(=O)N2CC3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C27H45NO4/c1-18-24(30)28-17-20-22(27(20,4)5)23(28)21(29)16-19(25(31)32-6)14-12-10-8-7-9-11-13-15-26(18,2)3/h18-20,22-23H,7-17H2,1-6H3/t18-,19-,20?,22+,23-/m1/s1
InChIKeyJOPFSXDFQOIGMG-CCPZRIPKSA-N
MW447.66 g/mol
LogP5.40
Rot. Bonds1

About methyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate

methyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate (PubChem CID 58311124) has the molecular formula C27H45NO4 and a molecular weight of 447.66 g/mol. Its IUPAC name is methyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate.

Molecular Properties

Compound Namemethyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate
PubChem CID58311124
Molecular FormulaC27H45NO4
Molecular Weight447.66 g/mol
Exact Mass447.33
IUPAC Namemethyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate
SMILESCOC(=O)[C@@H]1CCCCCCCCCC(C)(C)[C@H](C)C(=O)N2CC3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C27H45NO4/c1-18-24(30)28-17-20-22(27(20,4)5)23(28)21(29)16-19(25(31)32-6)14-12-10-8-7-9-11-13-15-26(18,2)3/h18-20,22-23H,7-17H2,1-6H3/t18-,19-,20?,22+,23-/m1/s1
InChIKeyJOPFSXDFQOIGMG-CCPZRIPKSA-N
XLogP5.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate?
The IUPAC name of methyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate (CID 58311124) is methyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate.
What is the SMILES notation for methyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate?
The canonical SMILES for methyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate is COC(=O)[C@@H]1CCCCCCCCCC(C)(C)[C@H](C)C(=O)N2CC3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of methyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate?
The InChIKey is JOPFSXDFQOIGMG-CCPZRIPKSA-N. The full InChI is InChI=1S/C27H45NO4/c1-18-24(30)28-17-20-22(27(20,4)5)23(28)21(29)16-19(25(31)32-6)14-12-10-8-7-9-11-13-15-26(18,2)3/h18-20,22-23H,7-17H2,1-6H3/t18-,19-,20?,22+,23-/m1/s1.
What are the key properties of methyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate?
methyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate has a molecular weight of 447.66 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate is sourced from PubChem (CID 58311124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).