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

C29H34N4O7 — CID 58592678

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

N-[[(1S,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide (PubChem CID 58592678) has the molecular formula C29H34N4O7 and a molecular weight of 550.61 g/mol. Its IUPAC name is N-[[(1S,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(1S,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide
• PubChem CID: 58592678
• Molecular Formula: C29H34N4O7
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.24
• IUPAC Name: N-[[(1S,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide
• SMILES: COCOc1c(OC)c(C)cc2c1[C@H]1C3CC4=C(C(=O)C(=O)C(C)=C4O)C(CNC(C)=O)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C29H34N4O7/c1-13-7-16-8-18-20(10-30)33-19(24(32(18)4)22(16)29(28(13)39-6)40-12-38-5)9-17-23(21(33)11-31-15(3)34)27(37)26(36)14(2)25(17)35/h7,18-21,24,35H,8-9,11-12H2,1-6H3,(H,31,34)/t18-,19?,20-,21?,24+/m0/s1
• InChIKey: MDWPUKAMXLZTSF-OPGQLVENSA-N
• XLogP: 1.65
• TPSA: 141.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide?

The IUPAC name of N-[[(1S,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide (CID 58592678) is N-[[(1S,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide.

What is the SMILES notation for N-[[(1S,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide?

The canonical SMILES for N-[[(1S,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide is COCOc1c(OC)c(C)cc2c1[C@H]1C3CC4=C(C(=O)C(=O)C(C)=C4O)C(CNC(C)=O)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of N-[[(1S,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide?

The InChIKey is MDWPUKAMXLZTSF-OPGQLVENSA-N. The full InChI is InChI=1S/C29H34N4O7/c1-13-7-16-8-18-20(10-30)33-19(24(32(18)4)22(16)29(28(13)39-6)40-12-38-5)9-17-23(21(33)11-31-15(3)34)27(37)26(36)14(2)25(17)35/h7,18-21,24,35H,8-9,11-12H2,1-6H3,(H,31,34)/t18-,19?,20-,21?,24+/m0/s1.

What are the key properties of N-[[(1S,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide?

N-[[(1S,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide has a molecular weight of 550.61 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide is sourced from PubChem (CID 58592678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).