(1R,10R,13S)-16,19-dihydroxy-7,8,18-trimethoxy-5,6,17,21-tetramethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione

C34H36N2O8 — CID 58025097

About (1R,10R,13S)-16,19-dihydroxy-7,8,18-trimethoxy-5,6,17,21-tetramethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione

(1R,10R,13S)-16,19-dihydroxy-7,8,18-trimethoxy-5,6,17,21-tetramethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione (PubChem CID 58025097) has the molecular formula C34H36N2O8 and a molecular weight of 600.67 g/mol. Its IUPAC name is (1R,10R,13S)-16,19-dihydroxy-7,8,18-trimethoxy-5,6,17,21-tetramethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione.

Molecular Properties

• Compound Name: (1R,10R,13S)-16,19-dihydroxy-7,8,18-trimethoxy-5,6,17,21-tetramethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione
• PubChem CID: 58025097
• Molecular Formula: C34H36N2O8
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.25
• IUPAC Name: (1R,10R,13S)-16,19-dihydroxy-7,8,18-trimethoxy-5,6,17,21-tetramethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione
• SMILES: COc1c(C)c(O)c2c(c1O)[C@@H]1C3=Cc4c(C)c(C)c(OC)c(OC)c4[C@H](COCc4ccccc4)N3C(=O)[C@H](C2=O)N1C
• InChI: InChI=1S/C34H36N2O8/c1-16-17(2)32(42-6)33(43-7)23-20(16)13-21-26-24-25(28(37)18(3)31(41-5)30(24)39)29(38)27(35(26)4)34(40)36(21)22(23)15-44-14-19-11-9-8-10-12-19/h8-13,22,26-27,37,39H,14-15H2,1-7H3/t22-,26-,27-/m0/s1
• InChIKey: KXQARVZPODJLQZ-CAVYSCNFSA-N
• XLogP: 4.74
• TPSA: 118.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,10R,13S)-16,19-dihydroxy-7,8,18-trimethoxy-5,6,17,21-tetramethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione?

The IUPAC name of (1R,10R,13S)-16,19-dihydroxy-7,8,18-trimethoxy-5,6,17,21-tetramethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione (CID 58025097) is (1R,10R,13S)-16,19-dihydroxy-7,8,18-trimethoxy-5,6,17,21-tetramethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione.

What is the SMILES notation for (1R,10R,13S)-16,19-dihydroxy-7,8,18-trimethoxy-5,6,17,21-tetramethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione?

The canonical SMILES for (1R,10R,13S)-16,19-dihydroxy-7,8,18-trimethoxy-5,6,17,21-tetramethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione is COc1c(C)c(O)c2c(c1O)[C@@H]1C3=Cc4c(C)c(C)c(OC)c(OC)c4[C@H](COCc4ccccc4)N3C(=O)[C@H](C2=O)N1C.

What is the InChIKey of (1R,10R,13S)-16,19-dihydroxy-7,8,18-trimethoxy-5,6,17,21-tetramethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione?

The InChIKey is KXQARVZPODJLQZ-CAVYSCNFSA-N. The full InChI is InChI=1S/C34H36N2O8/c1-16-17(2)32(42-6)33(43-7)23-20(16)13-21-26-24-25(28(37)18(3)31(41-5)30(24)39)29(38)27(35(26)4)34(40)36(21)22(23)15-44-14-19-11-9-8-10-12-19/h8-13,22,26-27,37,39H,14-15H2,1-7H3/t22-,26-,27-/m0/s1.

What are the key properties of (1R,10R,13S)-16,19-dihydroxy-7,8,18-trimethoxy-5,6,17,21-tetramethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione?

(1R,10R,13S)-16,19-dihydroxy-7,8,18-trimethoxy-5,6,17,21-tetramethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione has a molecular weight of 600.67 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,13S)-16,19-dihydroxy-7,8,18-trimethoxy-5,6,17,21-tetramethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione is sourced from PubChem (CID 58025097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).