[(1S,2S,10R,12S,13R)-12-hydroxy-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 (Z)-2-methylbut-2-enoate

C30H34N2O9 — CID 5352101

IUPAC[(1S,2S,10R,12S,13R)-12-hydroxy-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 (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@H](O)N13)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O
InChIInChI=1S/C30H34N2O9/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/h8,17-19,22,29,37H,9-11H2,1-7H3/b12-8-/t17-,18+,19-,22+,29-/m0/s1
InChIKeyBGHIUZDGPHSOIT-DIGPWJHHSA-N
MW566.61 g/mol
LogP1.08
Rot. Bonds5

About [(1S,2S,10R,12S,13R)-12-hydroxy-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 (Z)-2-methylbut-2-enoate

[(1S,2S,10R,12S,13R)-12-hydroxy-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 (Z)-2-methylbut-2-enoate (PubChem CID 5352101) has the molecular formula C30H34N2O9 and a molecular weight of 566.61 g/mol. Its IUPAC name is [(1S,2S,10R,12S,13R)-12-hydroxy-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 (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2S,10R,12S,13R)-12-hydroxy-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 (Z)-2-methylbut-2-enoate
PubChem CID5352101
Molecular FormulaC30H34N2O9
Molecular Weight566.61 g/mol
Exact Mass566.23
IUPAC Name[(1S,2S,10R,12S,13R)-12-hydroxy-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 (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@H](O)N13)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O
InChIInChI=1S/C30H34N2O9/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/h8,17-19,22,29,37H,9-11H2,1-7H3/b12-8-/t17-,18+,19-,22+,29-/m0/s1
InChIKeyBGHIUZDGPHSOIT-DIGPWJHHSA-N
XLogP1.08
TPSA139.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 [(1S,2S,10R,12S,13R)-12-hydroxy-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 (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

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Renieramycin M
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Renieramycin R
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renieramycin S
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Renieramycin O
CID 11478862
[(1R,2S,10R,12R,13R,14S)-14-acetyloxy-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 (Z)-2-methylbut-2-enoate
CID 11331116
3-Epi-jorumycin
CID 11699333
[(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 3-methylbut-2-enoate
CID 45267393
[(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 2-methylpropanoate
CID 45267394
[(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 hexanoate
CID 45268235
[(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 butanoate
CID 45270807
[(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 cyclopentene-1-carboxylate
CID 45273396

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,10R,12S,13R)-12-hydroxy-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 (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2S,10R,12S,13R)-12-hydroxy-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 (Z)-2-methylbut-2-enoate (CID 5352101) is [(1S,2S,10R,12S,13R)-12-hydroxy-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 (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2S,10R,12S,13R)-12-hydroxy-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 (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2S,10R,12S,13R)-12-hydroxy-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 (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@H](O)N13)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O.
What is the InChIKey of [(1S,2S,10R,12S,13R)-12-hydroxy-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 (Z)-2-methylbut-2-enoate?
The InChIKey is BGHIUZDGPHSOIT-DIGPWJHHSA-N. The full InChI is InChI=1S/C30H34N2O9/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/h8,17-19,22,29,37H,9-11H2,1-7H3/b12-8-/t17-,18+,19-,22+,29-/m0/s1.
What are the key properties of [(1S,2S,10R,12S,13R)-12-hydroxy-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 (Z)-2-methylbut-2-enoate?
[(1S,2S,10R,12S,13R)-12-hydroxy-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 (Z)-2-methylbut-2-enoate has a molecular weight of 566.61 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,10R,12S,13R)-12-hydroxy-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 (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 5352101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).