methyl (3S,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate

C27H43NO4 — CID 58311043

IUPACmethyl (3S,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate
SMILESCOC(=O)[C@@H]1CCCC/C=C/CCCC(C)(C)[C@H](C)C(=O)N2CC3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C27H43NO4/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/h7,9,18-20,22-23H,8,10-17H2,1-6H3/b9-7+/t18-,19-,20?,22+,23-/m1/s1
InChIKeyZDJOJRYNDBZHGU-OSSSZXNISA-N
MW445.64 g/mol
LogP5.18
Rot. Bonds1

About methyl (3S,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate

methyl (3S,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate (PubChem CID 58311043) has the molecular formula C27H43NO4 and a molecular weight of 445.64 g/mol. Its IUPAC name is methyl (3S,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate.

Molecular Properties

Compound Namemethyl (3S,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate
PubChem CID58311043
Molecular FormulaC27H43NO4
Molecular Weight445.64 g/mol
Exact Mass445.32
IUPAC Namemethyl (3S,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate
SMILESCOC(=O)[C@@H]1CCCC/C=C/CCCC(C)(C)[C@H](C)C(=O)N2CC3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C27H43NO4/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/h7,9,18-20,22-23H,8,10-17H2,1-6H3/b9-7+/t18-,19-,20?,22+,23-/m1/s1
InChIKeyZDJOJRYNDBZHGU-OSSSZXNISA-N
XLogP5.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.64
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3S,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate?
The IUPAC name of methyl (3S,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate (CID 58311043) is methyl (3S,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate.
What is the SMILES notation for methyl (3S,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate?
The canonical SMILES for methyl (3S,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate is COC(=O)[C@@H]1CCCC/C=C/CCCC(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,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate?
The InChIKey is ZDJOJRYNDBZHGU-OSSSZXNISA-N. The full InChI is InChI=1S/C27H43NO4/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/h7,9,18-20,22-23H,8,10-17H2,1-6H3/b9-7+/t18-,19-,20?,22+,23-/m1/s1.
What are the key properties of methyl (3S,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate?
methyl (3S,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate has a molecular weight of 445.64 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate is sourced from PubChem (CID 58311043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).