1-O-[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-pent-4-enyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

C33H45NO8 — CID 59070856

About 1-O-[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-pent-4-enyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

1-O-[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-pent-4-enyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (PubChem CID 59070856) has the molecular formula C33H45NO8 and a molecular weight of 583.72 g/mol. Its IUPAC name is 1-O-[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-pent-4-enyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate.

Molecular Properties

• Compound Name: 1-O-[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-pent-4-enyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
• PubChem CID: 59070856
• Molecular Formula: C33H45NO8
• Molecular Weight: 583.72 g/mol
• Exact Mass: 583.31
• IUPAC Name: 1-O-[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-pent-4-enyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
• SMILES: C=CCCCOC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(C)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
• InChI: InChI=1S/C33H45NO8/c1-5-6-7-16-39-27(35)20-33(38,13-8-11-31(3,4)37)30(36)42-29-22(2)19-32-12-9-14-34(32)15-10-23-17-25-26(41-21-40-25)18-24(23)28(29)32/h5,17-19,28-29,37-38H,1,6-16,20-21H2,2-4H3/t28-,29?,32+,33?/m1/s1
• InChIKey: ISWLNEQWDBAESJ-DALNYJEGSA-N
• XLogP: 4.33
• TPSA: 114.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.72
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-pent-4-enyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

The IUPAC name of 1-O-[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-pent-4-enyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (CID 59070856) is 1-O-[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-pent-4-enyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate.

What is the SMILES notation for 1-O-[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-pent-4-enyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

The canonical SMILES for 1-O-[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-pent-4-enyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate is C=CCCCOC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(C)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.

What is the InChIKey of 1-O-[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-pent-4-enyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

The InChIKey is ISWLNEQWDBAESJ-DALNYJEGSA-N. The full InChI is InChI=1S/C33H45NO8/c1-5-6-7-16-39-27(35)20-33(38,13-8-11-31(3,4)37)30(36)42-29-22(2)19-32-12-9-14-34(32)15-10-23-17-25-26(41-21-40-25)18-24(23)28(29)32/h5,17-19,28-29,37-38H,1,6-16,20-21H2,2-4H3/t28-,29?,32+,33?/m1/s1.

What are the key properties of 1-O-[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-pent-4-enyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

1-O-[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-pent-4-enyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate has a molecular weight of 583.72 g/mol, XLogP of 4.33, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-pent-4-enyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate is sourced from PubChem (CID 59070856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).