(10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one

C26H32N2O8 — CID 59878408

About (10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one

(10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one (PubChem CID 59878408) has the molecular formula C26H32N2O8 and a molecular weight of 500.55 g/mol. Its IUPAC name is (10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one.

Molecular Properties

• Compound Name: (10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one
• PubChem CID: 59878408
• Molecular Formula: C26H32N2O8
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.22
• IUPAC Name: (10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one
• SMILES: COc1c(C)cc2c(c1O)C1C3C(O)c4c(O)c(C)c(OC)c(OC)c4[C@H](CO)N3C(=O)[C@H](C2)N1C
• InChI: InChI=1S/C26H32N2O8/c1-10-7-12-8-13-26(33)28-14(9-29)16-17(20(30)11(2)24(35-5)25(16)36-6)21(31)19(28)18(27(13)3)15(12)22(32)23(10)34-4/h7,13-14,18-19,21,29-32H,8-9H2,1-6H3/t13-,14-,18?,19?,21?/m0/s1
• InChIKey: WNFXWNAKYSMIND-MJVCOJARSA-N
• XLogP: 1.63
• TPSA: 132.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one?

The IUPAC name of (10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one (CID 59878408) is (10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one.

What is the SMILES notation for (10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one?

The canonical SMILES for (10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one is COc1c(C)cc2c(c1O)C1C3C(O)c4c(O)c(C)c(OC)c(OC)c4[C@H](CO)N3C(=O)[C@H](C2)N1C.

What is the InChIKey of (10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one?

The InChIKey is WNFXWNAKYSMIND-MJVCOJARSA-N. The full InChI is InChI=1S/C26H32N2O8/c1-10-7-12-8-13-26(33)28-14(9-29)16-17(20(30)11(2)24(35-5)25(16)36-6)21(31)19(28)18(27(13)3)15(12)22(32)23(10)34-4/h7,13-14,18-19,21,29-32H,8-9H2,1-6H3/t13-,14-,18?,19?,21?/m0/s1.

What are the key properties of (10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one?

(10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one has a molecular weight of 500.55 g/mol, XLogP of 1.63, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one is sourced from PubChem (CID 59878408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).