N-[[(1R,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide

C28H28N4O8 — CID 171352586

IUPACN-[[(1R,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide
SMILESCOC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(=O)C(C)=C4O)[C@H](CNC(=O)C(C)=O)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C28H28N4O8/c1-10-22(34)13-7-16-21-20-14(23(35)11(2)27(40-5)26(20)38)6-15(31(21)4)17(8-29)32(16)18(9-30-28(39)12(3)33)19(13)25(37)24(10)36/h15-18,21,34H,6-7,9H2,1-5H3,(H,30,39)/t15-,16-,17-,18-,21-/m0/s1
InChIKeyZCLCMHZEJRLMDA-SOADLSRISA-N
MW548.55 g/mol
LogP-0.24
Rot. Bonds4

About N-[[(1R,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide

N-[[(1R,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide (PubChem CID 171352586) has the molecular formula C28H28N4O8 and a molecular weight of 548.55 g/mol. Its IUPAC name is N-[[(1R,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide.

Molecular Properties

Compound NameN-[[(1R,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide
PubChem CID171352586
Molecular FormulaC28H28N4O8
Molecular Weight548.55 g/mol
Exact Mass548.19
IUPAC NameN-[[(1R,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide
SMILESCOC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(=O)C(C)=C4O)[C@H](CNC(=O)C(C)=O)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C28H28N4O8/c1-10-22(34)13-7-16-21-20-14(23(35)11(2)27(40-5)26(20)38)6-15(31(21)4)17(8-29)32(16)18(9-30-28(39)12(3)33)19(13)25(37)24(10)36/h15-18,21,34H,6-7,9H2,1-5H3,(H,30,39)/t15-,16-,17-,18-,21-/m0/s1
InChIKeyZCLCMHZEJRLMDA-SOADLSRISA-N
XLogP-0.24
TPSA174.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide?
The IUPAC name of N-[[(1R,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide (CID 171352586) is N-[[(1R,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide.
What is the SMILES notation for N-[[(1R,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide?
The canonical SMILES for N-[[(1R,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide is COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(=O)C(C)=C4O)[C@H](CNC(=O)C(C)=O)N3[C@@H](C#N)[C@H](C2)N1C.
What is the InChIKey of N-[[(1R,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide?
The InChIKey is ZCLCMHZEJRLMDA-SOADLSRISA-N. The full InChI is InChI=1S/C28H28N4O8/c1-10-22(34)13-7-16-21-20-14(23(35)11(2)27(40-5)26(20)38)6-15(31(21)4)17(8-29)32(16)18(9-30-28(39)12(3)33)19(13)25(37)24(10)36/h15-18,21,34H,6-7,9H2,1-5H3,(H,30,39)/t15-,16-,17-,18-,21-/m0/s1.
What are the key properties of N-[[(1R,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide?
N-[[(1R,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide has a molecular weight of 548.55 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide is sourced from PubChem (CID 171352586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).