N-[[(12S)-19-hydroxy-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide

C28H35N3O6 — CID 148539871

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

N-[[(12S)-19-hydroxy-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide (PubChem CID 148539871) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is N-[[(12S)-19-hydroxy-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(12S)-19-hydroxy-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide
• PubChem CID: 148539871
• Molecular Formula: C28H35N3O6
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.25
• IUPAC Name: N-[[(12S)-19-hydroxy-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide
• SMILES: COC1=C(C)C(=O)C2=C(C1=O)C(CNC(C)=O)N1C(C2)C2c3c(cc(C)c(OC)c3O)CC([C@@H]1C)N2C
• InChI: InChI=1S/C28H35N3O6/c1-12-8-16-9-18-14(3)31-19(23(30(18)5)21(16)25(34)27(12)36-6)10-17-22(20(31)11-29-15(4)32)26(35)28(37-7)13(2)24(17)33/h8,14,18-20,23,34H,9-11H2,1-7H3,(H,29,32)/t14-,18?,19?,20?,23?/m0/s1
• InChIKey: MRYMBCXWYCJKMI-VGUFLUDBSA-N
• XLogP: 1.96
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[(12S)-19-hydroxy-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide (CID 148539871) is N-[[(12S)-19-hydroxy-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide.

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

The canonical SMILES for N-[[(12S)-19-hydroxy-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide is COC1=C(C)C(=O)C2=C(C1=O)C(CNC(C)=O)N1C(C2)C2c3c(cc(C)c(OC)c3O)CC([C@@H]1C)N2C.

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

The InChIKey is MRYMBCXWYCJKMI-VGUFLUDBSA-N. The full InChI is InChI=1S/C28H35N3O6/c1-12-8-16-9-18-14(3)31-19(23(30(18)5)21(16)25(34)27(12)36-6)10-17-22(20(31)11-29-15(4)32)26(35)28(37-7)13(2)24(17)33/h8,14,18-20,23,34H,9-11H2,1-7H3,(H,29,32)/t14-,18?,19?,20?,23?/m0/s1.

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

N-[[(12S)-19-hydroxy-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide has a molecular weight of 509.60 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(12S)-19-hydroxy-7,18-dimethoxy-6,12,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide is sourced from PubChem (CID 148539871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).