1-O-[(2S,6S)-4-methoxy-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-phenyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

C34H41NO9 — CID 159247199

About 1-O-[(2S,6S)-4-methoxy-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-phenyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

1-O-[(2S,6S)-4-methoxy-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-phenyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (PubChem CID 159247199) has the molecular formula C34H41NO9 and a molecular weight of 607.70 g/mol. Its IUPAC name is 1-O-[(2S,6S)-4-methoxy-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-phenyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate.

Molecular Properties

• Compound Name: 1-O-[(2S,6S)-4-methoxy-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-phenyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
• PubChem CID: 159247199
• Molecular Formula: C34H41NO9
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.28
• IUPAC Name: 1-O-[(2S,6S)-4-methoxy-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-phenyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
• SMILES: COC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)Oc1ccccc1)OCO4
• InChI: InChI=1S/C34H41NO9/c1-32(2,38)12-7-14-34(39,20-28(36)43-23-9-5-4-6-10-23)31(37)44-30-27(40-3)19-33-13-8-15-35(33)16-11-22-17-25-26(42-21-41-25)18-24(22)29(30)33/h4-6,9-10,17-19,29-30,38-39H,7-8,11-16,20-21H2,1-3H3/t29-,30?,33-,34-/m1/s1
• InChIKey: VNLDRJAEEMJWIM-GHSZIGTMSA-N
• XLogP: 4.01
• TPSA: 123.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S,6S)-4-methoxy-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-phenyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

The IUPAC name of 1-O-[(2S,6S)-4-methoxy-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-phenyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (CID 159247199) is 1-O-[(2S,6S)-4-methoxy-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-phenyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate.

What is the SMILES notation for 1-O-[(2S,6S)-4-methoxy-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-phenyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

The canonical SMILES for 1-O-[(2S,6S)-4-methoxy-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-phenyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate is COC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)Oc1ccccc1)OCO4.

What is the InChIKey of 1-O-[(2S,6S)-4-methoxy-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-phenyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

The InChIKey is VNLDRJAEEMJWIM-GHSZIGTMSA-N. The full InChI is InChI=1S/C34H41NO9/c1-32(2,38)12-7-14-34(39,20-28(36)43-23-9-5-4-6-10-23)31(37)44-30-27(40-3)19-33-13-8-15-35(33)16-11-22-17-25-26(42-21-41-25)18-24(22)29(30)33/h4-6,9-10,17-19,29-30,38-39H,7-8,11-16,20-21H2,1-3H3/t29-,30?,33-,34-/m1/s1.

What are the key properties of 1-O-[(2S,6S)-4-methoxy-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-phenyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

1-O-[(2S,6S)-4-methoxy-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-phenyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate has a molecular weight of 607.70 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(2S,6S)-4-methoxy-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-phenyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate is sourced from PubChem (CID 159247199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).