[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-tetraacetyloxy-20-(acetyloxymethyl)-25-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-24-yl] furan-2-carboxylate

C41H47NO19 — CID 44583771

IUPAC[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-tetraacetyloxy-20-(acetyloxymethyl)-25-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-24-yl] furan-2-carboxylate
SMILESCC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccco4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1C(C)C(C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O
InChIInChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(56-22(5)45)34(58-24(7)47)40(17-53-20(3)43)33(57-23(6)46)29(55-21(4)44)27-31(59-37(50)26-13-11-15-52-26)41(40,39(32,9)51)61-38(27,8)16-54-36(49)25-12-10-14-42-28(18)25/h10-15,18-19,27,29-34,51H,16-17H2,1-9H3/t18?,19?,27-,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1
InChIKeySVQKBYJINGPBHL-KSTPHJKESA-N
MW857.81 g/mol
LogP1.92
Rot. Bonds8

About [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-tetraacetyloxy-20-(acetyloxymethyl)-25-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-24-yl] furan-2-carboxylate

[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-tetraacetyloxy-20-(acetyloxymethyl)-25-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-24-yl] furan-2-carboxylate (PubChem CID 44583771) has the molecular formula C41H47NO19 and a molecular weight of 857.81 g/mol. Its IUPAC name is [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-tetraacetyloxy-20-(acetyloxymethyl)-25-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-24-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-tetraacetyloxy-20-(acetyloxymethyl)-25-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-24-yl] furan-2-carboxylate
PubChem CID44583771
Molecular FormulaC41H47NO19
Molecular Weight857.81 g/mol
Exact Mass857.27
IUPAC Name[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-tetraacetyloxy-20-(acetyloxymethyl)-25-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-24-yl] furan-2-carboxylate
SMILESCC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccco4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1C(C)C(C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O
InChIInChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(56-22(5)45)34(58-24(7)47)40(17-53-20(3)43)33(57-23(6)46)29(55-21(4)44)27-31(59-37(50)26-13-11-15-52-26)41(40,39(32,9)51)61-38(27,8)16-54-36(49)25-12-10-14-42-28(18)25/h10-15,18-19,27,29-34,51H,16-17H2,1-9H3/t18?,19?,27-,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1
InChIKeySVQKBYJINGPBHL-KSTPHJKESA-N
XLogP1.92
TPSA265.89 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.81
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-tetraacetyloxy-20-(acetyloxymethyl)-25-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-24-yl] furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-tetraacetyloxy-20-(acetyloxymethyl)-25-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-24-yl] furan-2-carboxylate?
The IUPAC name of [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-tetraacetyloxy-20-(acetyloxymethyl)-25-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-24-yl] furan-2-carboxylate (CID 44583771) is [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-tetraacetyloxy-20-(acetyloxymethyl)-25-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-24-yl] furan-2-carboxylate.
What is the SMILES notation for [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-tetraacetyloxy-20-(acetyloxymethyl)-25-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-24-yl] furan-2-carboxylate?
The canonical SMILES for [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-tetraacetyloxy-20-(acetyloxymethyl)-25-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-24-yl] furan-2-carboxylate is CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccco4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1C(C)C(C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O.
What is the InChIKey of [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-tetraacetyloxy-20-(acetyloxymethyl)-25-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-24-yl] furan-2-carboxylate?
The InChIKey is SVQKBYJINGPBHL-KSTPHJKESA-N. The full InChI is InChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(56-22(5)45)34(58-24(7)47)40(17-53-20(3)43)33(57-23(6)46)29(55-21(4)44)27-31(59-37(50)26-13-11-15-52-26)41(40,39(32,9)51)61-38(27,8)16-54-36(49)25-12-10-14-42-28(18)25/h10-15,18-19,27,29-34,51H,16-17H2,1-9H3/t18?,19?,27-,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1.
What are the key properties of [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-tetraacetyloxy-20-(acetyloxymethyl)-25-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-24-yl] furan-2-carboxylate?
[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-tetraacetyloxy-20-(acetyloxymethyl)-25-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-24-yl] furan-2-carboxylate has a molecular weight of 857.81 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-tetraacetyloxy-20-(acetyloxymethyl)-25-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-24-yl] furan-2-carboxylate is sourced from PubChem (CID 44583771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).