1-O-[(2R,3R,6R)-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,3R)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate

C28H37NO9 — CID 93473003

About 1-O-[(2R,3R,6R)-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,3R)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate

1-O-[(2R,3R,6R)-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,3R)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate (PubChem CID 93473003) has the molecular formula C28H37NO9 and a molecular weight of 531.60 g/mol. Its IUPAC name is 1-O-[(2R,3R,6R)-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,3R)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate.

Molecular Properties

• Compound Name: 1-O-[(2R,3R,6R)-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,3R)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate
• PubChem CID: 93473003
• Molecular Formula: C28H37NO9
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.25
• IUPAC Name: 1-O-[(2R,3R,6R)-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,3R)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate
• SMILES: COC(=O)[C@H](O)[C@](O)(CCC(C)C)C(=O)O[C@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]13)OCO4
• InChI: InChI=1S/C28H37NO9/c1-16(2)6-9-28(33,24(30)25(31)35-4)26(32)38-23-21(34-3)14-27-8-5-10-29(27)11-7-17-12-19-20(37-15-36-19)13-18(17)22(23)27/h12-14,16,22-24,30,33H,5-11,15H2,1-4H3/t22-,23-,24-,27-,28+/m0/s1
• InChIKey: CAOHZEUEVKYHPF-UNIGOUJVSA-N
• XLogP: 2.05
• TPSA: 123.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2R,3R,6R)-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,3R)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate?

The IUPAC name of 1-O-[(2R,3R,6R)-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,3R)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate (CID 93473003) is 1-O-[(2R,3R,6R)-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,3R)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate.

What is the SMILES notation for 1-O-[(2R,3R,6R)-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,3R)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate?

The canonical SMILES for 1-O-[(2R,3R,6R)-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,3R)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate is COC(=O)[C@H](O)[C@](O)(CCC(C)C)C(=O)O[C@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]13)OCO4.

What is the InChIKey of 1-O-[(2R,3R,6R)-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,3R)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate?

The InChIKey is CAOHZEUEVKYHPF-UNIGOUJVSA-N. The full InChI is InChI=1S/C28H37NO9/c1-16(2)6-9-28(33,24(30)25(31)35-4)26(32)38-23-21(34-3)14-27-8-5-10-29(27)11-7-17-12-19-20(37-15-36-19)13-18(17)22(23)27/h12-14,16,22-24,30,33H,5-11,15H2,1-4H3/t22-,23-,24-,27-,28+/m0/s1.

What are the key properties of 1-O-[(2R,3R,6R)-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,3R)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate?

1-O-[(2R,3R,6R)-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,3R)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate has a molecular weight of 531.60 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(2R,3R,6R)-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,3R)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate is sourced from PubChem (CID 93473003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).