1-O-[(2S)-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-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

C31H43NO8 — CID 91547664

About 1-O-[(2S)-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-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

1-O-[(2S)-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-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (PubChem CID 91547664) has the molecular formula C31H43NO8 and a molecular weight of 557.68 g/mol. Its IUPAC name is 1-O-[(2S)-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-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate.

Molecular Properties

• Compound Name: 1-O-[(2S)-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-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
• PubChem CID: 91547664
• Molecular Formula: C31H43NO8
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.30
• IUPAC Name: 1-O-[(2S)-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-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
• SMILES: CC1=CC23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC(C)C)OCO4
• InChI: InChI=1S/C31H43NO8/c1-19(2)39-25(33)17-31(36,11-6-9-29(4,5)35)28(34)40-27-20(3)16-30-10-7-12-32(30)13-8-21-14-23-24(38-18-37-23)15-22(21)26(27)30/h14-16,19,26-27,35-36H,6-13,17-18H2,1-5H3/t26-,27?,30?,31-/m1/s1
• InChIKey: QSRYYOOGCBIXFD-KDLMOJTBSA-N
• XLogP: 3.78
• TPSA: 114.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-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-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

The IUPAC name of 1-O-[(2S)-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-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (CID 91547664) is 1-O-[(2S)-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-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate.

What is the SMILES notation for 1-O-[(2S)-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-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

The canonical SMILES for 1-O-[(2S)-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-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate is CC1=CC23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC(C)C)OCO4.

What is the InChIKey of 1-O-[(2S)-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-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

The InChIKey is QSRYYOOGCBIXFD-KDLMOJTBSA-N. The full InChI is InChI=1S/C31H43NO8/c1-19(2)39-25(33)17-31(36,11-6-9-29(4,5)35)28(34)40-27-20(3)16-30-10-7-12-32(30)13-8-21-14-23-24(38-18-37-23)15-22(21)26(27)30/h14-16,19,26-27,35-36H,6-13,17-18H2,1-5H3/t26-,27?,30?,31-/m1/s1.

What are the key properties of 1-O-[(2S)-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-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

1-O-[(2S)-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-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate has a molecular weight of 557.68 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(2S)-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-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate is sourced from PubChem (CID 91547664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).