1-O-(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 2-[4-(cyclopropanecarbonyloxy)-4-methylpentyl]-2-hydroxybutanedioate

C33H43NO10 — CID 123656559

About 1-O-(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 2-[4-(cyclopropanecarbonyloxy)-4-methylpentyl]-2-hydroxybutanedioate

1-O-(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 2-[4-(cyclopropanecarbonyloxy)-4-methylpentyl]-2-hydroxybutanedioate (PubChem CID 123656559) has the molecular formula C33H43NO10 and a molecular weight of 613.70 g/mol. Its IUPAC name is 1-O-(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 2-[4-(cyclopropanecarbonyloxy)-4-methylpentyl]-2-hydroxybutanedioate.

Molecular Properties

• Compound Name: 1-O-(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 2-[4-(cyclopropanecarbonyloxy)-4-methylpentyl]-2-hydroxybutanedioate
• PubChem CID: 123656559
• Molecular Formula: C33H43NO10
• Molecular Weight: 613.70 g/mol
• Exact Mass: 613.29
• IUPAC Name: 1-O-(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 2-[4-(cyclopropanecarbonyloxy)-4-methylpentyl]-2-hydroxybutanedioate
• SMILES: COC(=O)CC(O)(CCCC(C)(C)OC(=O)C1CC1)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
• InChI: InChI=1S/C33H43NO10/c1-31(2,44-29(36)20-7-8-20)10-5-12-33(38,18-26(35)40-4)30(37)43-28-25(39-3)17-32-11-6-13-34(32)14-9-21-15-23-24(42-19-41-23)16-22(21)27(28)32/h15-17,20,27-28,38H,5-14,18-19H2,1-4H3
• InChIKey: ZZRIZBSXYXURJX-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 130.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.70
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-(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 2-[4-(cyclopropanecarbonyloxy)-4-methylpentyl]-2-hydroxybutanedioate?

The IUPAC name of 1-O-(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 2-[4-(cyclopropanecarbonyloxy)-4-methylpentyl]-2-hydroxybutanedioate (CID 123656559) is 1-O-(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 2-[4-(cyclopropanecarbonyloxy)-4-methylpentyl]-2-hydroxybutanedioate.

What is the SMILES notation for 1-O-(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 2-[4-(cyclopropanecarbonyloxy)-4-methylpentyl]-2-hydroxybutanedioate?

The canonical SMILES for 1-O-(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 2-[4-(cyclopropanecarbonyloxy)-4-methylpentyl]-2-hydroxybutanedioate is COC(=O)CC(O)(CCCC(C)(C)OC(=O)C1CC1)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4.

What is the InChIKey of 1-O-(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 2-[4-(cyclopropanecarbonyloxy)-4-methylpentyl]-2-hydroxybutanedioate?

The InChIKey is ZZRIZBSXYXURJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO10/c1-31(2,44-29(36)20-7-8-20)10-5-12-33(38,18-26(35)40-4)30(37)43-28-25(39-3)17-32-11-6-13-34(32)14-9-21-15-23-24(42-19-41-23)16-22(21)27(28)32/h15-17,20,27-28,38H,5-14,18-19H2,1-4H3.

What are the key properties of 1-O-(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 2-[4-(cyclopropanecarbonyloxy)-4-methylpentyl]-2-hydroxybutanedioate?

1-O-(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 2-[4-(cyclopropanecarbonyloxy)-4-methylpentyl]-2-hydroxybutanedioate has a molecular weight of 613.70 g/mol, XLogP of 3.54, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(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 2-[4-(cyclopropanecarbonyloxy)-4-methylpentyl]-2-hydroxybutanedioate is sourced from PubChem (CID 123656559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).