11-amino-4,5,6,8,27-pentahydroxy-24-methoxy-20-methyl-2,28-dioxapentacyclo[17.6.2.13,7.08,13.022,26]octacosa-1(26),9,19(27),20,22,24-hexaen-15-yn-18-one

C28H31NO9 — CID 162835548

About 11-amino-4,5,6,8,27-pentahydroxy-24-methoxy-20-methyl-2,28-dioxapentacyclo[17.6.2.13,7.08,13.022,26]octacosa-1(26),9,19(27),20,22,24-hexaen-15-yn-18-one

11-amino-4,5,6,8,27-pentahydroxy-24-methoxy-20-methyl-2,28-dioxapentacyclo[17.6.2.13,7.08,13.022,26]octacosa-1(26),9,19(27),20,22,24-hexaen-15-yn-18-one (PubChem CID 162835548) has the molecular formula C28H31NO9 and a molecular weight of 525.55 g/mol. Its IUPAC name is 11-amino-4,5,6,8,27-pentahydroxy-24-methoxy-20-methyl-2,28-dioxapentacyclo[17.6.2.13,7.08,13.022,26]octacosa-1(26),9,19(27),20,22,24-hexaen-15-yn-18-one.

Molecular Properties

• Compound Name: 11-amino-4,5,6,8,27-pentahydroxy-24-methoxy-20-methyl-2,28-dioxapentacyclo[17.6.2.13,7.08,13.022,26]octacosa-1(26),9,19(27),20,22,24-hexaen-15-yn-18-one
• PubChem CID: 162835548
• Molecular Formula: C28H31NO9
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.20
• IUPAC Name: 11-amino-4,5,6,8,27-pentahydroxy-24-methoxy-20-methyl-2,28-dioxapentacyclo[17.6.2.13,7.08,13.022,26]octacosa-1(26),9,19(27),20,22,24-hexaen-15-yn-18-one
• SMILES: COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CC#CCC1CC(N)C=CC1(O)C1OC(O2)C(O)C(O)C1O
• InChI: InChI=1S/C28H31NO9/c1-13-9-14-10-17(36-2)12-19-21(14)22(31)20(13)18(30)6-4-3-5-15-11-16(29)7-8-28(15,35)26-24(33)23(32)25(34)27(37-19)38-26/h7-10,12,15-16,23-27,31-35H,5-6,11,29H2,1-2H3
• InChIKey: CJFAHOPHHODRCZ-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 171.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-amino-4,5,6,8,27-pentahydroxy-24-methoxy-20-methyl-2,28-dioxapentacyclo[17.6.2.13,7.08,13.022,26]octacosa-1(26),9,19(27),20,22,24-hexaen-15-yn-18-one?

The IUPAC name of 11-amino-4,5,6,8,27-pentahydroxy-24-methoxy-20-methyl-2,28-dioxapentacyclo[17.6.2.13,7.08,13.022,26]octacosa-1(26),9,19(27),20,22,24-hexaen-15-yn-18-one (CID 162835548) is 11-amino-4,5,6,8,27-pentahydroxy-24-methoxy-20-methyl-2,28-dioxapentacyclo[17.6.2.13,7.08,13.022,26]octacosa-1(26),9,19(27),20,22,24-hexaen-15-yn-18-one.

What is the SMILES notation for 11-amino-4,5,6,8,27-pentahydroxy-24-methoxy-20-methyl-2,28-dioxapentacyclo[17.6.2.13,7.08,13.022,26]octacosa-1(26),9,19(27),20,22,24-hexaen-15-yn-18-one?

The canonical SMILES for 11-amino-4,5,6,8,27-pentahydroxy-24-methoxy-20-methyl-2,28-dioxapentacyclo[17.6.2.13,7.08,13.022,26]octacosa-1(26),9,19(27),20,22,24-hexaen-15-yn-18-one is COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CC#CCC1CC(N)C=CC1(O)C1OC(O2)C(O)C(O)C1O.

What is the InChIKey of 11-amino-4,5,6,8,27-pentahydroxy-24-methoxy-20-methyl-2,28-dioxapentacyclo[17.6.2.13,7.08,13.022,26]octacosa-1(26),9,19(27),20,22,24-hexaen-15-yn-18-one?

The InChIKey is CJFAHOPHHODRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO9/c1-13-9-14-10-17(36-2)12-19-21(14)22(31)20(13)18(30)6-4-3-5-15-11-16(29)7-8-28(15,35)26-24(33)23(32)25(34)27(37-19)38-26/h7-10,12,15-16,23-27,31-35H,5-6,11,29H2,1-2H3.

What are the key properties of 11-amino-4,5,6,8,27-pentahydroxy-24-methoxy-20-methyl-2,28-dioxapentacyclo[17.6.2.13,7.08,13.022,26]octacosa-1(26),9,19(27),20,22,24-hexaen-15-yn-18-one?

11-amino-4,5,6,8,27-pentahydroxy-24-methoxy-20-methyl-2,28-dioxapentacyclo[17.6.2.13,7.08,13.022,26]octacosa-1(26),9,19(27),20,22,24-hexaen-15-yn-18-one has a molecular weight of 525.55 g/mol, XLogP of 0.66, 1 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-amino-4,5,6,8,27-pentahydroxy-24-methoxy-20-methyl-2,28-dioxapentacyclo[17.6.2.13,7.08,13.022,26]octacosa-1(26),9,19(27),20,22,24-hexaen-15-yn-18-one is sourced from PubChem (CID 162835548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).