methyl (1R,9S,10S,12S,13Z,16S,17S)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate

C24H28N2O4 — CID 46229134

IUPACmethyl (1R,9S,10S,12S,13Z,16S,17S)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
SMILESC/C=C1\CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@@H]2C[C@@H]1[C@@]3(C(=O)OC)C5OC(C)=O
InChIInChI=1S/C24H28N2O4/c1-5-14-12-26-18-10-16(14)24(22(28)29-4)19(26)11-23(21(24)30-13(2)27)15-8-6-7-9-17(15)25(3)20(18)23/h5-9,16,18-21H,10-12H2,1-4H3/b14-5+/t16-,18-,19-,20+,21?,23+,24-/m0/s1
InChIKeyUBTOXVLVFCOIGT-KFNUSGDOSA-N
MW408.50 g/mol
LogP2.27
Rot. Bonds2

About methyl (1R,9S,10S,12S,13Z,16S,17S)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate

methyl (1R,9S,10S,12S,13Z,16S,17S)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate (PubChem CID 46229134) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl (1R,9S,10S,12S,13Z,16S,17S)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,10S,12S,13Z,16S,17S)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
PubChem CID46229134
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namemethyl (1R,9S,10S,12S,13Z,16S,17S)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
SMILESC/C=C1\CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@@H]2C[C@@H]1[C@@]3(C(=O)OC)C5OC(C)=O
InChIInChI=1S/C24H28N2O4/c1-5-14-12-26-18-10-16(14)24(22(28)29-4)19(26)11-23(21(24)30-13(2)27)15-8-6-7-9-17(15)25(3)20(18)23/h5-9,16,18-21H,10-12H2,1-4H3/b14-5+/t16-,18-,19-,20+,21?,23+,24-/m0/s1
InChIKeyUBTOXVLVFCOIGT-KFNUSGDOSA-N
XLogP2.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,9S,10S,12S,13Z,16S,17S)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,10S,12S,13Z,16S,17S)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate?
The IUPAC name of methyl (1R,9S,10S,12S,13Z,16S,17S)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate (CID 46229134) is methyl (1R,9S,10S,12S,13Z,16S,17S)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate.
What is the SMILES notation for methyl (1R,9S,10S,12S,13Z,16S,17S)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate?
The canonical SMILES for methyl (1R,9S,10S,12S,13Z,16S,17S)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate is C/C=C1\CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@@H]2C[C@@H]1[C@@]3(C(=O)OC)C5OC(C)=O.
What is the InChIKey of methyl (1R,9S,10S,12S,13Z,16S,17S)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate?
The InChIKey is UBTOXVLVFCOIGT-KFNUSGDOSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-5-14-12-26-18-10-16(14)24(22(28)29-4)19(26)11-23(21(24)30-13(2)27)15-8-6-7-9-17(15)25(3)20(18)23/h5-9,16,18-21H,10-12H2,1-4H3/b14-5+/t16-,18-,19-,20+,21?,23+,24-/m0/s1.
What are the key properties of methyl (1R,9S,10S,12S,13Z,16S,17S)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate?
methyl (1R,9S,10S,12S,13Z,16S,17S)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,10S,12S,13Z,16S,17S)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate is sourced from PubChem (CID 46229134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).