N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-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

C28H32N4O5 — CID 91474446

About N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-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-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-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 91474446) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-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-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-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: 91474446
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-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: COc1c(C)cc2c(c1C)[C@@H]1C3CC4=C(C(=O)C(=O)C(C)=C4O)[C@H](CNC(C)=O)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C28H32N4O5/c1-12-7-16-8-18-20(10-29)32-19(24(31(18)5)22(16)13(2)28(12)37-6)9-17-23(21(32)11-30-15(4)33)27(36)26(35)14(3)25(17)34/h7,18-21,24,34H,8-9,11H2,1-6H3,(H,30,33)/t18-,19?,20-,21-,24-/m0/s1
• InChIKey: DBBOALULVDXJDX-OGQXNMGKSA-N
• XLogP: 1.97
• TPSA: 122.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-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-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-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 91474446) is N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-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-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-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-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-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 COc1c(C)cc2c(c1C)[C@@H]1C3CC4=C(C(=O)C(=O)C(C)=C4O)[C@H](CNC(C)=O)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-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 DBBOALULVDXJDX-OGQXNMGKSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-12-7-16-8-18-20(10-29)32-19(24(31(18)5)22(16)13(2)28(12)37-6)9-17-23(21(32)11-30-15(4)33)27(36)26(35)14(3)25(17)34/h7,18-21,24,34H,8-9,11H2,1-6H3,(H,30,33)/t18-,19?,20-,21-,24-/m0/s1.

What are the key properties of N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-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-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-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 504.59 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-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 91474446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).