[(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate

C30H32N2O9 — CID 10415480

IUPAC[(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H](C(=O)N13)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O
InChIInChI=1S/C30H32N2O9/c1-8-12(2)30(38)41-11-19-20-15(23(33)13(3)27(39-6)25(20)35)9-17-22-21-16(10-18(31(22)5)29(37)32(17)19)24(34)14(4)28(40-7)26(21)36/h8,17-19,22H,9-11H2,1-7H3/b12-8-/t17-,18-,19-,22-/m0/s1
InChIKeyIECPOXKFSCFJHH-XEQTUUQBSA-N
MW564.59 g/mol
LogP1.29
Rot. Bonds5

About [(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate

[(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate (PubChem CID 10415480) has the molecular formula C30H32N2O9 and a molecular weight of 564.59 g/mol. Its IUPAC name is [(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate
PubChem CID10415480
Molecular FormulaC30H32N2O9
Molecular Weight564.59 g/mol
Exact Mass564.21
IUPAC Name[(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H](C(=O)N13)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O
InChIInChI=1S/C30H32N2O9/c1-8-12(2)30(38)41-11-19-20-15(23(33)13(3)27(39-6)25(20)35)9-17-22-21-16(10-18(31(22)5)29(37)32(17)19)24(34)14(4)28(40-7)26(21)36/h8,17-19,22H,9-11H2,1-7H3/b12-8-/t17-,18-,19-,22-/m0/s1
InChIKeyIECPOXKFSCFJHH-XEQTUUQBSA-N
XLogP1.29
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate 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 [(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate (CID 10415480) is [(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H](C(=O)N13)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O.
What is the InChIKey of [(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate?
The InChIKey is IECPOXKFSCFJHH-XEQTUUQBSA-N. The full InChI is InChI=1S/C30H32N2O9/c1-8-12(2)30(38)41-11-19-20-15(23(33)13(3)27(39-6)25(20)35)9-17-22-21-16(10-18(31(22)5)29(37)32(17)19)24(34)14(4)28(40-7)26(21)36/h8,17-19,22H,9-11H2,1-7H3/b12-8-/t17-,18-,19-,22-/m0/s1.
What are the key properties of [(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate?
[(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate has a molecular weight of 564.59 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 10415480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).