(20,21,23,24,26-pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate

C39H49NO18 — CID 5315312

IUPAC(20,21,23,24,26-pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate
SMILESCC(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1cccnc1CCCC(C)C(=O)OC(C(OC(C)=O)C2OC(C)=O)C4(C)O
InChIInChI=1S/C39H49NO18/c1-18-12-10-14-26-25(13-11-15-40-26)35(48)51-16-36(8)27-28(52-20(3)42)32(55-23(6)45)38(17-50-19(2)41)33(56-24(7)46)29(53-21(4)43)31(57-34(18)47)37(9,49)39(38,58-36)30(27)54-22(5)44/h11,13,15,18,27-33,49H,10,12,14,16-17H2,1-9H3
InChIKeyPXMGNBZJAJJMAE-UHFFFAOYSA-N
MW819.81 g/mol
LogP1.25
Rot. Bonds7

About (20,21,23,24,26-pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate

(20,21,23,24,26-pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate (PubChem CID 5315312) has the molecular formula C39H49NO18 and a molecular weight of 819.81 g/mol. Its IUPAC name is (20,21,23,24,26-pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate.

Molecular Properties

Compound Name(20,21,23,24,26-pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate
PubChem CID5315312
Molecular FormulaC39H49NO18
Molecular Weight819.81 g/mol
Exact Mass819.29
IUPAC Name(20,21,23,24,26-pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate
SMILESCC(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1cccnc1CCCC(C)C(=O)OC(C(OC(C)=O)C2OC(C)=O)C4(C)O
InChIInChI=1S/C39H49NO18/c1-18-12-10-14-26-25(13-11-15-40-26)35(48)51-16-36(8)27-28(52-20(3)42)32(55-23(6)45)38(17-50-19(2)41)33(56-24(7)46)29(53-21(4)43)31(57-34(18)47)37(9,49)39(38,58-36)30(27)54-22(5)44/h11,13,15,18,27-33,49H,10,12,14,16-17H2,1-9H3
InChIKeyPXMGNBZJAJJMAE-UHFFFAOYSA-N
XLogP1.25
TPSA252.75 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.81
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (20,21,23,24,26-pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (20,21,23,24,26-pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate?
The IUPAC name of (20,21,23,24,26-pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate (CID 5315312) is (20,21,23,24,26-pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate.
What is the SMILES notation for (20,21,23,24,26-pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate?
The canonical SMILES for (20,21,23,24,26-pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate is CC(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1cccnc1CCCC(C)C(=O)OC(C(OC(C)=O)C2OC(C)=O)C4(C)O.
What is the InChIKey of (20,21,23,24,26-pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate?
The InChIKey is PXMGNBZJAJJMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49NO18/c1-18-12-10-14-26-25(13-11-15-40-26)35(48)51-16-36(8)27-28(52-20(3)42)32(55-23(6)45)38(17-50-19(2)41)33(56-24(7)46)29(53-21(4)43)31(57-34(18)47)37(9,49)39(38,58-36)30(27)54-22(5)44/h11,13,15,18,27-33,49H,10,12,14,16-17H2,1-9H3.
What are the key properties of (20,21,23,24,26-pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate?
(20,21,23,24,26-pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate has a molecular weight of 819.81 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (20,21,23,24,26-pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate is sourced from PubChem (CID 5315312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).