N-[[(12S,13S)-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxoacetamide

C28H31N3O8 — CID 139497408

IUPACN-[[(12S,13S)-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxoacetamide
SMILESCOC1=C(C)C(=O)C2=C(C1=O)C1C3CC4=C(C(=O)C(OC)=C(C)C4=O)C(CNC(=O)C=O)N3[C@@H](C)[C@H](C2)N1C
InChIInChI=1S/C28H31N3O8/c1-11-23(34)14-8-17-22-21-15(24(35)12(2)28(39-6)26(21)37)7-16(30(22)4)13(3)31(17)18(9-29-19(33)10-32)20(14)25(36)27(11)38-5/h10,13,16-18,22H,7-9H2,1-6H3,(H,29,33)/t13-,16-,17?,18?,22?/m0/s1
InChIKeyGNHVYEXRHQPHDW-RBSMPCKTSA-N
MW537.57 g/mol
LogP-0.04
Rot. Bonds5

About N-[[(12S,13S)-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxoacetamide

N-[[(12S,13S)-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxoacetamide (PubChem CID 139497408) has the molecular formula C28H31N3O8 and a molecular weight of 537.57 g/mol. Its IUPAC name is N-[[(12S,13S)-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[[(12S,13S)-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxoacetamide
PubChem CID139497408
Molecular FormulaC28H31N3O8
Molecular Weight537.57 g/mol
Exact Mass537.21
IUPAC NameN-[[(12S,13S)-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxoacetamide
SMILESCOC1=C(C)C(=O)C2=C(C1=O)C1C3CC4=C(C(=O)C(OC)=C(C)C4=O)C(CNC(=O)C=O)N3[C@@H](C)[C@H](C2)N1C
InChIInChI=1S/C28H31N3O8/c1-11-23(34)14-8-17-22-21-15(24(35)12(2)28(39-6)26(21)37)7-16(30(22)4)13(3)31(17)18(9-29-19(33)10-32)20(14)25(36)27(11)38-5/h10,13,16-18,22H,7-9H2,1-6H3,(H,29,33)/t13-,16-,17?,18?,22?/m0/s1
InChIKeyGNHVYEXRHQPHDW-RBSMPCKTSA-N
XLogP-0.04
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[[(12S,13S)-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxoacetamide with MolForge

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Related Compounds

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tert-butyl N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of N-[[(12S,13S)-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxoacetamide?
The IUPAC name of N-[[(12S,13S)-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxoacetamide (CID 139497408) is N-[[(12S,13S)-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxoacetamide.
What is the SMILES notation for N-[[(12S,13S)-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxoacetamide?
The canonical SMILES for N-[[(12S,13S)-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxoacetamide is COC1=C(C)C(=O)C2=C(C1=O)C1C3CC4=C(C(=O)C(OC)=C(C)C4=O)C(CNC(=O)C=O)N3[C@@H](C)[C@H](C2)N1C.
What is the InChIKey of N-[[(12S,13S)-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxoacetamide?
The InChIKey is GNHVYEXRHQPHDW-RBSMPCKTSA-N. The full InChI is InChI=1S/C28H31N3O8/c1-11-23(34)14-8-17-22-21-15(24(35)12(2)28(39-6)26(21)37)7-16(30(22)4)13(3)31(17)18(9-29-19(33)10-32)20(14)25(36)27(11)38-5/h10,13,16-18,22H,7-9H2,1-6H3,(H,29,33)/t13-,16-,17?,18?,22?/m0/s1.
What are the key properties of N-[[(12S,13S)-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxoacetamide?
N-[[(12S,13S)-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxoacetamide has a molecular weight of 537.57 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(12S,13S)-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxoacetamide is sourced from PubChem (CID 139497408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).