[(1S,2R,10R,13R,14R)-14-ethoxy-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

C32H38N2O9 — CID 163021958

IUPAC[(1S,2R,10R,13R,14R)-14-ethoxy-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(=O)C(C)=C(OC)C5=O)[C@@H](OCC)[C@@H](CN31)N4C)C(=O)C(C)=C(OC)C2=O
InChIInChI=1S/C32H38N2O9/c1-9-14(3)32(39)43-13-20-21-17(25(35)15(4)29(40-7)27(21)37)11-18-24-22-23(26(36)16(5)30(41-8)28(22)38)31(42-10-2)19(33(24)6)12-34(18)20/h9,18-20,24,31H,10-13H2,1-8H3/b14-9-/t18-,19-,20+,24-,31+/m1/s1
InChIKeyHBULEGBKIIJRCH-SUAWZXQLSA-N
MW594.66 g/mol
LogP1.78
Rot. Bonds7

About [(1S,2R,10R,13R,14R)-14-ethoxy-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,2R,10R,13R,14R)-14-ethoxy-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 163021958) has the molecular formula C32H38N2O9 and a molecular weight of 594.66 g/mol. Its IUPAC name is [(1S,2R,10R,13R,14R)-14-ethoxy-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,2R,10R,13R,14R)-14-ethoxy-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 CID163021958
Molecular FormulaC32H38N2O9
Molecular Weight594.66 g/mol
Exact Mass594.26
IUPAC Name[(1S,2R,10R,13R,14R)-14-ethoxy-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(=O)C(C)=C(OC)C5=O)[C@@H](OCC)[C@@H](CN31)N4C)C(=O)C(C)=C(OC)C2=O
InChIInChI=1S/C32H38N2O9/c1-9-14(3)32(39)43-13-20-21-17(25(35)15(4)29(40-7)27(21)37)11-18-24-22-23(26(36)16(5)30(41-8)28(22)38)31(42-10-2)19(33(24)6)12-34(18)20/h9,18-20,24,31H,10-13H2,1-8H3/b14-9-/t18-,19-,20+,24-,31+/m1/s1
InChIKeyHBULEGBKIIJRCH-SUAWZXQLSA-N
XLogP1.78
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 51.78
H-Bond Donors ≤ 50
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,2R,10R,13R,14R)-14-ethoxy-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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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,10R,13R,14R)-14-ethoxy-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,2R,10R,13R,14R)-14-ethoxy-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 163021958) is [(1S,2R,10R,13R,14R)-14-ethoxy-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,2R,10R,13R,14R)-14-ethoxy-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,2R,10R,13R,14R)-14-ethoxy-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(=O)C(C)=C(OC)C5=O)[C@@H](OCC)[C@@H](CN31)N4C)C(=O)C(C)=C(OC)C2=O.
What is the InChIKey of [(1S,2R,10R,13R,14R)-14-ethoxy-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 HBULEGBKIIJRCH-SUAWZXQLSA-N. The full InChI is InChI=1S/C32H38N2O9/c1-9-14(3)32(39)43-13-20-21-17(25(35)15(4)29(40-7)27(21)37)11-18-24-22-23(26(36)16(5)30(41-8)28(22)38)31(42-10-2)19(33(24)6)12-34(18)20/h9,18-20,24,31H,10-13H2,1-8H3/b14-9-/t18-,19-,20+,24-,31+/m1/s1.
What are the key properties of [(1S,2R,10R,13R,14R)-14-ethoxy-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,2R,10R,13R,14R)-14-ethoxy-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 594.66 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,10R,13R,14R)-14-ethoxy-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 163021958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).