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 2,3-dihydroxy-2-(3-methylbutyl)butanedioate

C28H37NO9 — CID 626936

IUPAC1-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 2,3-dihydroxy-2-(3-methylbutyl)butanedioate
SMILESCOC(=O)C(O)C(O)(CCC(C)C)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
InChIInChI=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
InChIKeyCAOHZEUEVKYHPF-UHFFFAOYSA-N
MW531.60 g/mol
LogP2.05
Rot. Bonds8

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 2,3-dihydroxy-2-(3-methylbutyl)butanedioate

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 2,3-dihydroxy-2-(3-methylbutyl)butanedioate (PubChem CID 626936) has the molecular formula C28H37NO9 and a molecular weight of 531.60 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 2,3-dihydroxy-2-(3-methylbutyl)butanedioate.

Molecular Properties

Compound Name1-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 2,3-dihydroxy-2-(3-methylbutyl)butanedioate
PubChem CID626936
Molecular FormulaC28H37NO9
Molecular Weight531.60 g/mol
Exact Mass531.25
IUPAC Name1-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 2,3-dihydroxy-2-(3-methylbutyl)butanedioate
SMILESCOC(=O)C(O)C(O)(CCC(C)C)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
InChIInChI=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
InChIKeyCAOHZEUEVKYHPF-UHFFFAOYSA-N
XLogP2.05
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.60
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 2,3-dihydroxy-2-(3-methylbutyl)butanedioate with MolForge

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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 2,3-dihydroxy-2-(3-methylbutyl)butanedioate?
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 2,3-dihydroxy-2-(3-methylbutyl)butanedioate (CID 626936) 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 2,3-dihydroxy-2-(3-methylbutyl)butanedioate.
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 2,3-dihydroxy-2-(3-methylbutyl)butanedioate?
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 2,3-dihydroxy-2-(3-methylbutyl)butanedioate is COC(=O)C(O)C(O)(CCC(C)C)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 2,3-dihydroxy-2-(3-methylbutyl)butanedioate?
The InChIKey is CAOHZEUEVKYHPF-UHFFFAOYSA-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.
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 2,3-dihydroxy-2-(3-methylbutyl)butanedioate?
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 2,3-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-(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 2,3-dihydroxy-2-(3-methylbutyl)butanedioate is sourced from PubChem (CID 626936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).