[5-(7,17-diacetyloxy-8,16-dimethoxy-3-oxo-4-propyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate

C37H34N2O10 — CID 139251122

IUPAC[5-(7,17-diacetyloxy-8,16-dimethoxy-3-oxo-4-propyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate
SMILESCCCn1c(=O)c2c(c(-c3ccc(OC)c(OC(C)=O)c3)c3c4cc(OC)c(OC(C)=O)cc4ccn32)c2cc(OC)c(OC(C)=O)cc21
InChIInChI=1S/C37H34N2O10/c1-8-12-38-26-18-32(49-21(4)42)29(46-7)17-25(26)34-33(23-9-10-27(44-5)30(15-23)47-19(2)40)35-24-16-28(45-6)31(48-20(3)41)14-22(24)11-13-39(35)36(34)37(38)43/h9-11,13-18H,8,12H2,1-7H3
InChIKeyUQTOVGHWYYNTKG-UHFFFAOYSA-N
MW666.68 g/mol
LogP6.44
Rot. Bonds9

About [5-(7,17-diacetyloxy-8,16-dimethoxy-3-oxo-4-propyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate

[5-(7,17-diacetyloxy-8,16-dimethoxy-3-oxo-4-propyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate (PubChem CID 139251122) has the molecular formula C37H34N2O10 and a molecular weight of 666.68 g/mol. Its IUPAC name is [5-(7,17-diacetyloxy-8,16-dimethoxy-3-oxo-4-propyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-(7,17-diacetyloxy-8,16-dimethoxy-3-oxo-4-propyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate
PubChem CID139251122
Molecular FormulaC37H34N2O10
Molecular Weight666.68 g/mol
Exact Mass666.22
IUPAC Name[5-(7,17-diacetyloxy-8,16-dimethoxy-3-oxo-4-propyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate
SMILESCCCn1c(=O)c2c(c(-c3ccc(OC)c(OC(C)=O)c3)c3c4cc(OC)c(OC(C)=O)cc4ccn32)c2cc(OC)c(OC(C)=O)cc21
InChIInChI=1S/C37H34N2O10/c1-8-12-38-26-18-32(49-21(4)42)29(46-7)17-25(26)34-33(23-9-10-27(44-5)30(15-23)47-19(2)40)35-24-16-28(45-6)31(48-20(3)41)14-22(24)11-13-39(35)36(34)37(38)43/h9-11,13-18H,8,12H2,1-7H3
InChIKeyUQTOVGHWYYNTKG-UHFFFAOYSA-N
XLogP6.44
TPSA133.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.68
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [5-(7,17-diacetyloxy-8,16-dimethoxy-3-oxo-4-propyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(7,17-diacetyloxy-8,16-dimethoxy-3-oxo-4-propyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate?
The IUPAC name of [5-(7,17-diacetyloxy-8,16-dimethoxy-3-oxo-4-propyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate (CID 139251122) is [5-(7,17-diacetyloxy-8,16-dimethoxy-3-oxo-4-propyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-(7,17-diacetyloxy-8,16-dimethoxy-3-oxo-4-propyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate?
The canonical SMILES for [5-(7,17-diacetyloxy-8,16-dimethoxy-3-oxo-4-propyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate is CCCn1c(=O)c2c(c(-c3ccc(OC)c(OC(C)=O)c3)c3c4cc(OC)c(OC(C)=O)cc4ccn32)c2cc(OC)c(OC(C)=O)cc21.
What is the InChIKey of [5-(7,17-diacetyloxy-8,16-dimethoxy-3-oxo-4-propyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate?
The InChIKey is UQTOVGHWYYNTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O10/c1-8-12-38-26-18-32(49-21(4)42)29(46-7)17-25(26)34-33(23-9-10-27(44-5)30(15-23)47-19(2)40)35-24-16-28(45-6)31(48-20(3)41)14-22(24)11-13-39(35)36(34)37(38)43/h9-11,13-18H,8,12H2,1-7H3.
What are the key properties of [5-(7,17-diacetyloxy-8,16-dimethoxy-3-oxo-4-propyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate?
[5-(7,17-diacetyloxy-8,16-dimethoxy-3-oxo-4-propyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate has a molecular weight of 666.68 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(7,17-diacetyloxy-8,16-dimethoxy-3-oxo-4-propyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate is sourced from PubChem (CID 139251122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).