1-O-[(2S,3S,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-methyl (2R)-2-hydroxy-2-(5-methylhexyl)butanedioate

C30H41NO8 — CID 163103890

About 1-O-[(2S,3S,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-methyl (2R)-2-hydroxy-2-(5-methylhexyl)butanedioate

1-O-[(2S,3S,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-methyl (2R)-2-hydroxy-2-(5-methylhexyl)butanedioate (PubChem CID 163103890) has the molecular formula C30H41NO8 and a molecular weight of 543.66 g/mol. Its IUPAC name is 1-O-[(2S,3S,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-methyl (2R)-2-hydroxy-2-(5-methylhexyl)butanedioate.

Molecular Properties

• Compound Name: 1-O-[(2S,3S,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-methyl (2R)-2-hydroxy-2-(5-methylhexyl)butanedioate
• PubChem CID: 163103890
• Molecular Formula: C30H41NO8
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.28
• IUPAC Name: 1-O-[(2S,3S,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-methyl (2R)-2-hydroxy-2-(5-methylhexyl)butanedioate
• SMILES: COC(=O)C[C@](O)(CCCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
• InChI: InChI=1S/C30H41NO8/c1-19(2)8-5-6-11-30(34,17-25(32)36-4)28(33)39-27-24(35-3)16-29-10-7-12-31(29)13-9-20-14-22-23(38-18-37-22)15-21(20)26(27)29/h14-16,19,26-27,34H,5-13,17-18H2,1-4H3/t26-,27-,29-,30-/m1/s1
• InChIKey: DRSNAXRLOVPLKQ-XQQPTAJKSA-N
• XLogP: 3.86
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S,3S,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-methyl (2R)-2-hydroxy-2-(5-methylhexyl)butanedioate?

The IUPAC name of 1-O-[(2S,3S,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-methyl (2R)-2-hydroxy-2-(5-methylhexyl)butanedioate (CID 163103890) is 1-O-[(2S,3S,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-methyl (2R)-2-hydroxy-2-(5-methylhexyl)butanedioate.

What is the SMILES notation for 1-O-[(2S,3S,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-methyl (2R)-2-hydroxy-2-(5-methylhexyl)butanedioate?

The canonical SMILES for 1-O-[(2S,3S,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-methyl (2R)-2-hydroxy-2-(5-methylhexyl)butanedioate is COC(=O)C[C@](O)(CCCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.

What is the InChIKey of 1-O-[(2S,3S,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-methyl (2R)-2-hydroxy-2-(5-methylhexyl)butanedioate?

The InChIKey is DRSNAXRLOVPLKQ-XQQPTAJKSA-N. The full InChI is InChI=1S/C30H41NO8/c1-19(2)8-5-6-11-30(34,17-25(32)36-4)28(33)39-27-24(35-3)16-29-10-7-12-31(29)13-9-20-14-22-23(38-18-37-22)15-21(20)26(27)29/h14-16,19,26-27,34H,5-13,17-18H2,1-4H3/t26-,27-,29-,30-/m1/s1.

What are the key properties of 1-O-[(2S,3S,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-methyl (2R)-2-hydroxy-2-(5-methylhexyl)butanedioate?

1-O-[(2S,3S,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-methyl (2R)-2-hydroxy-2-(5-methylhexyl)butanedioate has a molecular weight of 543.66 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(2S,3S,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-methyl (2R)-2-hydroxy-2-(5-methylhexyl)butanedioate is sourced from PubChem (CID 163103890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).