15-hydroxy-3-[2-(2-methoxyethoxy)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one

C30H32N2O7 — CID 131890543

About 15-hydroxy-3-[2-(2-methoxyethoxy)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one

15-hydroxy-3-[2-(2-methoxyethoxy)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one (PubChem CID 131890543) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is 15-hydroxy-3-[2-(2-methoxyethoxy)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one.

Molecular Properties

• Compound Name: 15-hydroxy-3-[2-(2-methoxyethoxy)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
• PubChem CID: 131890543
• Molecular Formula: C30H32N2O7
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.22
• IUPAC Name: 15-hydroxy-3-[2-(2-methoxyethoxy)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
• SMILES: COCCOCC(=O)N1CCc2cc3ccc2C1c1cccc(c1)OCCCNC(=O)c1cc(ccc1O)O3
• InChI: InChI=1S/C30H32N2O7/c1-36-14-15-37-19-28(34)32-12-10-20-16-23-6-8-25(20)29(32)21-4-2-5-22(17-21)38-13-3-11-31-30(35)26-18-24(39-23)7-9-27(26)33/h2,4-9,16-18,29,33H,3,10-15,19H2,1H3,(H,31,35)
• InChIKey: FVXYQOAIUGISJQ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-hydroxy-3-[2-(2-methoxyethoxy)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?

The IUPAC name of 15-hydroxy-3-[2-(2-methoxyethoxy)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one (CID 131890543) is 15-hydroxy-3-[2-(2-methoxyethoxy)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one.

What is the SMILES notation for 15-hydroxy-3-[2-(2-methoxyethoxy)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?

The canonical SMILES for 15-hydroxy-3-[2-(2-methoxyethoxy)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one is COCCOCC(=O)N1CCc2cc3ccc2C1c1cccc(c1)OCCCNC(=O)c1cc(ccc1O)O3.

What is the InChIKey of 15-hydroxy-3-[2-(2-methoxyethoxy)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?

The InChIKey is FVXYQOAIUGISJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-36-14-15-37-19-28(34)32-12-10-20-16-23-6-8-25(20)29(32)21-4-2-5-22(17-21)38-13-3-11-31-30(35)26-18-24(39-23)7-9-27(26)33/h2,4-9,16-18,29,33H,3,10-15,19H2,1H3,(H,31,35).

What are the key properties of 15-hydroxy-3-[2-(2-methoxyethoxy)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?

15-hydroxy-3-[2-(2-methoxyethoxy)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one has a molecular weight of 532.59 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-hydroxy-3-[2-(2-methoxyethoxy)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one is sourced from PubChem (CID 131890543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).