(12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-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 2-aminopropanoate

C29H37N3O10 — CID 10188643

About (12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-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 2-aminopropanoate

(12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-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 2-aminopropanoate (PubChem CID 10188643) has the molecular formula C29H37N3O10 and a molecular weight of 587.63 g/mol. Its IUPAC name is (12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-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 2-aminopropanoate.

Molecular Properties

• Compound Name: (12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-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 2-aminopropanoate
• PubChem CID: 10188643
• Molecular Formula: C29H37N3O10
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.25
• IUPAC Name: (12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-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 2-aminopropanoate
• SMILES: COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)C(C)N)N1C(O)C3C(OC)c4c(O)c(C)c(OC)c(O)c4C(C1C2)N3C
• InChI: InChI=1S/C29H37N3O10/c1-10-21(33)13-8-14-19-17-18(22(34)11(2)26(40-6)24(17)36)27(41-7)20(31(19)4)28(37)32(14)15(9-42-29(38)12(3)30)16(13)23(35)25(10)39-5/h12,14-15,19-20,27-28,34,36-37H,8-9,30H2,1-7H3
• InChIKey: CXILJPXJAOOUEG-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 181.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-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 2-aminopropanoate?

The IUPAC name of (12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-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 2-aminopropanoate (CID 10188643) is (12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-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 2-aminopropanoate.

What is the SMILES notation for (12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-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 2-aminopropanoate?

The canonical SMILES for (12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-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 2-aminopropanoate is COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)C(C)N)N1C(O)C3C(OC)c4c(O)c(C)c(OC)c(O)c4C(C1C2)N3C.

What is the InChIKey of (12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-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 2-aminopropanoate?

The InChIKey is CXILJPXJAOOUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O10/c1-10-21(33)13-8-14-19-17-18(22(34)11(2)26(40-6)24(17)36)27(41-7)20(31(19)4)28(37)32(14)15(9-42-29(38)12(3)30)16(13)23(35)25(10)39-5/h12,14-15,19-20,27-28,34,36-37H,8-9,30H2,1-7H3.

What are the key properties of (12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-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 2-aminopropanoate?

(12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-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 2-aminopropanoate has a molecular weight of 587.63 g/mol, XLogP of 0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-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 2-aminopropanoate is sourced from PubChem (CID 10188643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).