(15-acetyloxy-23,29-dimethyl-19,32-dioxo-4,5-diphenyl-3,6,18,20-tetrazaoctacyclo[20.7.1.13,6.18,12.04,20.05,18.026,30.016,31]dotriaconta-1(29),8,10,12(31),13,15,22,24,26(30),27-decaen-9-yl) acetate

C46H38N4O6 — CID 69281965

IUPAC(15-acetyloxy-23,29-dimethyl-19,32-dioxo-4,5-diphenyl-3,6,18,20-tetrazaoctacyclo[20.7.1.13,6.18,12.04,20.05,18.026,30.016,31]dotriaconta-1(29),8,10,12(31),13,15,22,24,26(30),27-decaen-9-yl) acetate
SMILESCC(=O)Oc1ccc2ccc(OC(C)=O)c3c2c1CN1C(=O)N2Cc4c(C)ccc5ccc(C)c(c45)CN4C(=O)N(C3)C1(c1ccccc1)C24c1ccccc1
InChIInChI=1S/C46H38N4O6/c1-27-15-17-31-18-16-28(2)36-24-48-44(54)50-26-38-40(56-30(4)52)22-20-32-19-21-39(55-29(3)51)37(42(32)38)25-49-43(53)47(23-35(27)41(31)36)45(48,33-11-7-5-8-12-33)46(49,50)34-13-9-6-10-14-34/h5-22H,23-26H2,1-4H3
InChIKeyPBKYYMHXIYIOJT-UHFFFAOYSA-N
MW742.83 g/mol
LogP8.37
Rot. Bonds4

About (15-acetyloxy-23,29-dimethyl-19,32-dioxo-4,5-diphenyl-3,6,18,20-tetrazaoctacyclo[20.7.1.13,6.18,12.04,20.05,18.026,30.016,31]dotriaconta-1(29),8,10,12(31),13,15,22,24,26(30),27-decaen-9-yl) acetate

(15-acetyloxy-23,29-dimethyl-19,32-dioxo-4,5-diphenyl-3,6,18,20-tetrazaoctacyclo[20.7.1.13,6.18,12.04,20.05,18.026,30.016,31]dotriaconta-1(29),8,10,12(31),13,15,22,24,26(30),27-decaen-9-yl) acetate (PubChem CID 69281965) has the molecular formula C46H38N4O6 and a molecular weight of 742.83 g/mol. Its IUPAC name is (15-acetyloxy-23,29-dimethyl-19,32-dioxo-4,5-diphenyl-3,6,18,20-tetrazaoctacyclo[20.7.1.13,6.18,12.04,20.05,18.026,30.016,31]dotriaconta-1(29),8,10,12(31),13,15,22,24,26(30),27-decaen-9-yl) acetate.

Molecular Properties

Compound Name(15-acetyloxy-23,29-dimethyl-19,32-dioxo-4,5-diphenyl-3,6,18,20-tetrazaoctacyclo[20.7.1.13,6.18,12.04,20.05,18.026,30.016,31]dotriaconta-1(29),8,10,12(31),13,15,22,24,26(30),27-decaen-9-yl) acetate
PubChem CID69281965
Molecular FormulaC46H38N4O6
Molecular Weight742.83 g/mol
Exact Mass742.28
IUPAC Name(15-acetyloxy-23,29-dimethyl-19,32-dioxo-4,5-diphenyl-3,6,18,20-tetrazaoctacyclo[20.7.1.13,6.18,12.04,20.05,18.026,30.016,31]dotriaconta-1(29),8,10,12(31),13,15,22,24,26(30),27-decaen-9-yl) acetate
SMILESCC(=O)Oc1ccc2ccc(OC(C)=O)c3c2c1CN1C(=O)N2Cc4c(C)ccc5ccc(C)c(c45)CN4C(=O)N(C3)C1(c1ccccc1)C24c1ccccc1
InChIInChI=1S/C46H38N4O6/c1-27-15-17-31-18-16-28(2)36-24-48-44(54)50-26-38-40(56-30(4)52)22-20-32-19-21-39(55-29(3)51)37(42(32)38)25-49-43(53)47(23-35(27)41(31)36)45(48,33-11-7-5-8-12-33)46(49,50)34-13-9-6-10-14-34/h5-22H,23-26H2,1-4H3
InChIKeyPBKYYMHXIYIOJT-UHFFFAOYSA-N
XLogP8.37
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.83
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (15-acetyloxy-23,29-dimethyl-19,32-dioxo-4,5-diphenyl-3,6,18,20-tetrazaoctacyclo[20.7.1.13,6.18,12.04,20.05,18.026,30.016,31]dotriaconta-1(29),8,10,12(31),13,15,22,24,26(30),27-decaen-9-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (15-acetyloxy-23,29-dimethyl-19,32-dioxo-4,5-diphenyl-3,6,18,20-tetrazaoctacyclo[20.7.1.13,6.18,12.04,20.05,18.026,30.016,31]dotriaconta-1(29),8,10,12(31),13,15,22,24,26(30),27-decaen-9-yl) acetate?
The IUPAC name of (15-acetyloxy-23,29-dimethyl-19,32-dioxo-4,5-diphenyl-3,6,18,20-tetrazaoctacyclo[20.7.1.13,6.18,12.04,20.05,18.026,30.016,31]dotriaconta-1(29),8,10,12(31),13,15,22,24,26(30),27-decaen-9-yl) acetate (CID 69281965) is (15-acetyloxy-23,29-dimethyl-19,32-dioxo-4,5-diphenyl-3,6,18,20-tetrazaoctacyclo[20.7.1.13,6.18,12.04,20.05,18.026,30.016,31]dotriaconta-1(29),8,10,12(31),13,15,22,24,26(30),27-decaen-9-yl) acetate.
What is the SMILES notation for (15-acetyloxy-23,29-dimethyl-19,32-dioxo-4,5-diphenyl-3,6,18,20-tetrazaoctacyclo[20.7.1.13,6.18,12.04,20.05,18.026,30.016,31]dotriaconta-1(29),8,10,12(31),13,15,22,24,26(30),27-decaen-9-yl) acetate?
The canonical SMILES for (15-acetyloxy-23,29-dimethyl-19,32-dioxo-4,5-diphenyl-3,6,18,20-tetrazaoctacyclo[20.7.1.13,6.18,12.04,20.05,18.026,30.016,31]dotriaconta-1(29),8,10,12(31),13,15,22,24,26(30),27-decaen-9-yl) acetate is CC(=O)Oc1ccc2ccc(OC(C)=O)c3c2c1CN1C(=O)N2Cc4c(C)ccc5ccc(C)c(c45)CN4C(=O)N(C3)C1(c1ccccc1)C24c1ccccc1.
What is the InChIKey of (15-acetyloxy-23,29-dimethyl-19,32-dioxo-4,5-diphenyl-3,6,18,20-tetrazaoctacyclo[20.7.1.13,6.18,12.04,20.05,18.026,30.016,31]dotriaconta-1(29),8,10,12(31),13,15,22,24,26(30),27-decaen-9-yl) acetate?
The InChIKey is PBKYYMHXIYIOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4O6/c1-27-15-17-31-18-16-28(2)36-24-48-44(54)50-26-38-40(56-30(4)52)22-20-32-19-21-39(55-29(3)51)37(42(32)38)25-49-43(53)47(23-35(27)41(31)36)45(48,33-11-7-5-8-12-33)46(49,50)34-13-9-6-10-14-34/h5-22H,23-26H2,1-4H3.
What are the key properties of (15-acetyloxy-23,29-dimethyl-19,32-dioxo-4,5-diphenyl-3,6,18,20-tetrazaoctacyclo[20.7.1.13,6.18,12.04,20.05,18.026,30.016,31]dotriaconta-1(29),8,10,12(31),13,15,22,24,26(30),27-decaen-9-yl) acetate?
(15-acetyloxy-23,29-dimethyl-19,32-dioxo-4,5-diphenyl-3,6,18,20-tetrazaoctacyclo[20.7.1.13,6.18,12.04,20.05,18.026,30.016,31]dotriaconta-1(29),8,10,12(31),13,15,22,24,26(30),27-decaen-9-yl) acetate has a molecular weight of 742.83 g/mol, XLogP of 8.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15-acetyloxy-23,29-dimethyl-19,32-dioxo-4,5-diphenyl-3,6,18,20-tetrazaoctacyclo[20.7.1.13,6.18,12.04,20.05,18.026,30.016,31]dotriaconta-1(29),8,10,12(31),13,15,22,24,26(30),27-decaen-9-yl) acetate is sourced from PubChem (CID 69281965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).