methyl 2-[5-formyl-7-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl]acetate

C31H22N2O8 — CID 176556750

IUPACmethyl 2-[5-formyl-7-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl]acetate
SMILESCOC(=O)CN(C)C(=O)c1ccc2c3ccc4c5c(ccc(c6ccc(C=O)c1c62)c53)C(=O)N(CC(=O)OC)C4=O
InChIInChI=1S/C31H22N2O8/c1-32(12-23(35)40-2)29(37)20-9-6-17-19-8-11-22-28-21(30(38)33(31(22)39)13-24(36)41-3)10-7-18(27(19)28)16-5-4-15(14-34)25(20)26(16)17/h4-11,14H,12-13H2,1-3H3
InChIKeyMARRQGVZZINVBH-UHFFFAOYSA-N
MW550.52 g/mol
LogP3.56
Rot. Bonds6

About methyl 2-[5-formyl-7-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl]acetate

methyl 2-[5-formyl-7-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl]acetate (PubChem CID 176556750) has the molecular formula C31H22N2O8 and a molecular weight of 550.52 g/mol. Its IUPAC name is methyl 2-[5-formyl-7-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-formyl-7-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl]acetate
PubChem CID176556750
Molecular FormulaC31H22N2O8
Molecular Weight550.52 g/mol
Exact Mass550.14
IUPAC Namemethyl 2-[5-formyl-7-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl]acetate
SMILESCOC(=O)CN(C)C(=O)c1ccc2c3ccc4c5c(ccc(c6ccc(C=O)c1c62)c53)C(=O)N(CC(=O)OC)C4=O
InChIInChI=1S/C31H22N2O8/c1-32(12-23(35)40-2)29(37)20-9-6-17-19-8-11-22-28-21(30(38)33(31(22)39)13-24(36)41-3)10-7-18(27(19)28)16-5-4-15(14-34)25(20)26(16)17/h4-11,14H,12-13H2,1-3H3
InChIKeyMARRQGVZZINVBH-UHFFFAOYSA-N
XLogP3.56
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 2-[5-formyl-7-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-formyl-7-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl]acetate?
The IUPAC name of methyl 2-[5-formyl-7-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl]acetate (CID 176556750) is methyl 2-[5-formyl-7-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl]acetate.
What is the SMILES notation for methyl 2-[5-formyl-7-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl]acetate?
The canonical SMILES for methyl 2-[5-formyl-7-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl]acetate is COC(=O)CN(C)C(=O)c1ccc2c3ccc4c5c(ccc(c6ccc(C=O)c1c62)c53)C(=O)N(CC(=O)OC)C4=O.
What is the InChIKey of methyl 2-[5-formyl-7-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl]acetate?
The InChIKey is MARRQGVZZINVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O8/c1-32(12-23(35)40-2)29(37)20-9-6-17-19-8-11-22-28-21(30(38)33(31(22)39)13-24(36)41-3)10-7-18(27(19)28)16-5-4-15(14-34)25(20)26(16)17/h4-11,14H,12-13H2,1-3H3.
What are the key properties of methyl 2-[5-formyl-7-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl]acetate?
methyl 2-[5-formyl-7-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl]acetate has a molecular weight of 550.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-formyl-7-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl]acetate is sourced from PubChem (CID 176556750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).