dimethyl (1S,9S,18S)-18-hydroxy-4,5-dimethoxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3(8),4,6,16(20)-tetraene-2,18-dicarboxylate

C25H30N2O8 — CID 10552945

IUPACdimethyl (1S,9S,18S)-18-hydroxy-4,5-dimethoxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3(8),4,6,16(20)-tetraene-2,18-dicarboxylate
SMILESCOC(=O)N1c2c(ccc(OC)c2OC)[C@@]23CCN(CCCC4=CC[C@]12[C@](O)(C(=O)OC)C4)C3=O
InChIInChI=1S/C25H30N2O8/c1-32-17-8-7-16-18(19(17)33-2)27(22(30)35-4)25-10-9-15(14-24(25,31)21(29)34-3)6-5-12-26-13-11-23(16,25)20(26)28/h7-9,31H,5-6,10-14H2,1-4H3/t23-,24-,25+/m1/s1
InChIKeySQMISQBTNOKVMW-SDHSZQHLSA-N
MW486.52 g/mol
LogP1.92
Rot. Bonds3

About dimethyl (1S,9S,18S)-18-hydroxy-4,5-dimethoxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3(8),4,6,16(20)-tetraene-2,18-dicarboxylate

dimethyl (1S,9S,18S)-18-hydroxy-4,5-dimethoxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3(8),4,6,16(20)-tetraene-2,18-dicarboxylate (PubChem CID 10552945) has the molecular formula C25H30N2O8 and a molecular weight of 486.52 g/mol. Its IUPAC name is dimethyl (1S,9S,18S)-18-hydroxy-4,5-dimethoxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3(8),4,6,16(20)-tetraene-2,18-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,9S,18S)-18-hydroxy-4,5-dimethoxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3(8),4,6,16(20)-tetraene-2,18-dicarboxylate
PubChem CID10552945
Molecular FormulaC25H30N2O8
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Namedimethyl (1S,9S,18S)-18-hydroxy-4,5-dimethoxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3(8),4,6,16(20)-tetraene-2,18-dicarboxylate
SMILESCOC(=O)N1c2c(ccc(OC)c2OC)[C@@]23CCN(CCCC4=CC[C@]12[C@](O)(C(=O)OC)C4)C3=O
InChIInChI=1S/C25H30N2O8/c1-32-17-8-7-16-18(19(17)33-2)27(22(30)35-4)25-10-9-15(14-24(25,31)21(29)34-3)6-5-12-26-13-11-23(16,25)20(26)28/h7-9,31H,5-6,10-14H2,1-4H3/t23-,24-,25+/m1/s1
InChIKeySQMISQBTNOKVMW-SDHSZQHLSA-N
XLogP1.92
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (1S,9S,18S)-18-hydroxy-4,5-dimethoxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3(8),4,6,16(20)-tetraene-2,18-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,9S,18S)-18-hydroxy-4,5-dimethoxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3(8),4,6,16(20)-tetraene-2,18-dicarboxylate?
The IUPAC name of dimethyl (1S,9S,18S)-18-hydroxy-4,5-dimethoxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3(8),4,6,16(20)-tetraene-2,18-dicarboxylate (CID 10552945) is dimethyl (1S,9S,18S)-18-hydroxy-4,5-dimethoxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3(8),4,6,16(20)-tetraene-2,18-dicarboxylate.
What is the SMILES notation for dimethyl (1S,9S,18S)-18-hydroxy-4,5-dimethoxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3(8),4,6,16(20)-tetraene-2,18-dicarboxylate?
The canonical SMILES for dimethyl (1S,9S,18S)-18-hydroxy-4,5-dimethoxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3(8),4,6,16(20)-tetraene-2,18-dicarboxylate is COC(=O)N1c2c(ccc(OC)c2OC)[C@@]23CCN(CCCC4=CC[C@]12[C@](O)(C(=O)OC)C4)C3=O.
What is the InChIKey of dimethyl (1S,9S,18S)-18-hydroxy-4,5-dimethoxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3(8),4,6,16(20)-tetraene-2,18-dicarboxylate?
The InChIKey is SQMISQBTNOKVMW-SDHSZQHLSA-N. The full InChI is InChI=1S/C25H30N2O8/c1-32-17-8-7-16-18(19(17)33-2)27(22(30)35-4)25-10-9-15(14-24(25,31)21(29)34-3)6-5-12-26-13-11-23(16,25)20(26)28/h7-9,31H,5-6,10-14H2,1-4H3/t23-,24-,25+/m1/s1.
What are the key properties of dimethyl (1S,9S,18S)-18-hydroxy-4,5-dimethoxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3(8),4,6,16(20)-tetraene-2,18-dicarboxylate?
dimethyl (1S,9S,18S)-18-hydroxy-4,5-dimethoxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3(8),4,6,16(20)-tetraene-2,18-dicarboxylate has a molecular weight of 486.52 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,9S,18S)-18-hydroxy-4,5-dimethoxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3(8),4,6,16(20)-tetraene-2,18-dicarboxylate is sourced from PubChem (CID 10552945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).