(19,21,22,24-tetraacetyloxy-18-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl acetate

C36H45NO16 — CID 162909642

IUPAC(19,21,22,24-tetraacetyloxy-18-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl acetate
SMILESCC(=O)OCC12C(OC(C)=O)C(O)C3OC(=O)C(C)C(C)c4ncccc4C(=O)OCC4(C)OC1(C3C)C(OC(C)=O)C4C(OC(C)=O)C2OC(C)=O
InChIInChI=1S/C36H45NO16/c1-15-16(2)32(44)52-27-17(3)36-29(49-20(6)40)24(34(9,53-36)13-47-33(45)23-11-10-12-37-25(15)23)28(48-19(5)39)31(51-22(8)42)35(36,14-46-18(4)38)30(26(27)43)50-21(7)41/h10-12,15-17,24,26-31,43H,13-14H2,1-9H3
InChIKeyAAKFZVDNTDPCNJ-UHFFFAOYSA-N
MW747.75 g/mol
LogP1.35
Rot. Bonds6

About (19,21,22,24-tetraacetyloxy-18-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl acetate

(19,21,22,24-tetraacetyloxy-18-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl acetate (PubChem CID 162909642) has the molecular formula C36H45NO16 and a molecular weight of 747.75 g/mol. Its IUPAC name is (19,21,22,24-tetraacetyloxy-18-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl acetate.

Molecular Properties

Compound Name(19,21,22,24-tetraacetyloxy-18-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl acetate
PubChem CID162909642
Molecular FormulaC36H45NO16
Molecular Weight747.75 g/mol
Exact Mass747.27
IUPAC Name(19,21,22,24-tetraacetyloxy-18-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl acetate
SMILESCC(=O)OCC12C(OC(C)=O)C(O)C3OC(=O)C(C)C(C)c4ncccc4C(=O)OCC4(C)OC1(C3C)C(OC(C)=O)C4C(OC(C)=O)C2OC(C)=O
InChIInChI=1S/C36H45NO16/c1-15-16(2)32(44)52-27-17(3)36-29(49-20(6)40)24(34(9,53-36)13-47-33(45)23-11-10-12-37-25(15)23)28(48-19(5)39)31(51-22(8)42)35(36,14-46-18(4)38)30(26(27)43)50-21(7)41/h10-12,15-17,24,26-31,43H,13-14H2,1-9H3
InChIKeyAAKFZVDNTDPCNJ-UHFFFAOYSA-N
XLogP1.35
TPSA226.45 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.75
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (19,21,22,24-tetraacetyloxy-18-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl 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 (19,21,22,24-tetraacetyloxy-18-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl acetate?
The IUPAC name of (19,21,22,24-tetraacetyloxy-18-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl acetate (CID 162909642) is (19,21,22,24-tetraacetyloxy-18-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl acetate.
What is the SMILES notation for (19,21,22,24-tetraacetyloxy-18-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl acetate?
The canonical SMILES for (19,21,22,24-tetraacetyloxy-18-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl acetate is CC(=O)OCC12C(OC(C)=O)C(O)C3OC(=O)C(C)C(C)c4ncccc4C(=O)OCC4(C)OC1(C3C)C(OC(C)=O)C4C(OC(C)=O)C2OC(C)=O.
What is the InChIKey of (19,21,22,24-tetraacetyloxy-18-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl acetate?
The InChIKey is AAKFZVDNTDPCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45NO16/c1-15-16(2)32(44)52-27-17(3)36-29(49-20(6)40)24(34(9,53-36)13-47-33(45)23-11-10-12-37-25(15)23)28(48-19(5)39)31(51-22(8)42)35(36,14-46-18(4)38)30(26(27)43)50-21(7)41/h10-12,15-17,24,26-31,43H,13-14H2,1-9H3.
What are the key properties of (19,21,22,24-tetraacetyloxy-18-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl acetate?
(19,21,22,24-tetraacetyloxy-18-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl acetate has a molecular weight of 747.75 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (19,21,22,24-tetraacetyloxy-18-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl acetate is sourced from PubChem (CID 162909642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).