[(1S,3R,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate

C39H45NO19 — CID 71717032

IUPAC[(1S,3R,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H](O)[C@@]34O[C@@]2(C)COC(=O)c2cnccc2C(C)C(C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(COC(=O)c2ccoc2)[C@@H]1OC(C)=O)[C@]4(C)O
InChIInChI=1S/C39H45NO19/c1-17-23-9-11-40-13-24(23)33(47)52-15-35(6)25-26(54-18(2)41)30(56-20(4)43)38(16-53-32(46)22-10-12-51-14-22)31(57-21(5)44)27(55-19(3)42)29(58-34(48)36(17,7)49)37(8,50)39(38,59-35)28(25)45/h9-14,17,25-31,45,49-50H,15-16H2,1-8H3/t17?,25-,26-,27+,28-,29+,30-,31+,35+,36?,37+,38-,39+/m1/s1
InChIKeyMNVOPRXPCYEJHJ-XDSLKQLBSA-N
MW831.78 g/mol
LogP0.46
Rot. Bonds7

About [(1S,3R,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate

[(1S,3R,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate (PubChem CID 71717032) has the molecular formula C39H45NO19 and a molecular weight of 831.78 g/mol. Its IUPAC name is [(1S,3R,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate.

Molecular Properties

Compound Name[(1S,3R,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate
PubChem CID71717032
Molecular FormulaC39H45NO19
Molecular Weight831.78 g/mol
Exact Mass831.26
IUPAC Name[(1S,3R,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H](O)[C@@]34O[C@@]2(C)COC(=O)c2cnccc2C(C)C(C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(COC(=O)c2ccoc2)[C@@H]1OC(C)=O)[C@]4(C)O
InChIInChI=1S/C39H45NO19/c1-17-23-9-11-40-13-24(23)33(47)52-15-35(6)25-26(54-18(2)41)30(56-20(4)43)38(16-53-32(46)22-10-12-51-14-22)31(57-21(5)44)27(55-19(3)42)29(58-34(48)36(17,7)49)37(8,50)39(38,59-35)28(25)45/h9-14,17,25-31,45,49-50H,15-16H2,1-8H3/t17?,25-,26-,27+,28-,29+,30-,31+,35+,36?,37+,38-,39+/m1/s1
InChIKeyMNVOPRXPCYEJHJ-XDSLKQLBSA-N
XLogP0.46
TPSA280.05 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.78
LogP ≤ 50.46
H-Bond Donors ≤ 53
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,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate?
The IUPAC name of [(1S,3R,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate (CID 71717032) is [(1S,3R,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate.
What is the SMILES notation for [(1S,3R,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate?
The canonical SMILES for [(1S,3R,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate is CC(=O)O[C@@H]1[C@@H]2[C@@H](O)[C@@]34O[C@@]2(C)COC(=O)c2cnccc2C(C)C(C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(COC(=O)c2ccoc2)[C@@H]1OC(C)=O)[C@]4(C)O.
What is the InChIKey of [(1S,3R,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate?
The InChIKey is MNVOPRXPCYEJHJ-XDSLKQLBSA-N. The full InChI is InChI=1S/C39H45NO19/c1-17-23-9-11-40-13-24(23)33(47)52-15-35(6)25-26(54-18(2)41)30(56-20(4)43)38(16-53-32(46)22-10-12-51-14-22)31(57-21(5)44)27(55-19(3)42)29(58-34(48)36(17,7)49)37(8,50)39(38,59-35)28(25)45/h9-14,17,25-31,45,49-50H,15-16H2,1-8H3/t17?,25-,26-,27+,28-,29+,30-,31+,35+,36?,37+,38-,39+/m1/s1.
What are the key properties of [(1S,3R,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate?
[(1S,3R,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate has a molecular weight of 831.78 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 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,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate is sourced from PubChem (CID 71717032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).