[(1S,3S,13S,14S,17S,18R,19R,20R,21S,23R,24R,25R)-18,19-diacetyloxy-21,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-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

C32H39NO15 — CID 162889052

About [(1S,3S,13S,14S,17S,18R,19R,20R,21S,23R,24R,25R)-18,19-diacetyloxy-21,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-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

[(1S,3S,13S,14S,17S,18R,19R,20R,21S,23R,24R,25R)-18,19-diacetyloxy-21,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-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 162889052) has the molecular formula C32H39NO15 and a molecular weight of 677.66 g/mol. Its IUPAC name is [(1S,3S,13S,14S,17S,18R,19R,20R,21S,23R,24R,25R)-18,19-diacetyloxy-21,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-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: [(1S,3S,13S,14S,17S,18R,19R,20R,21S,23R,24R,25R)-18,19-diacetyloxy-21,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-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: 162889052
• Molecular Formula: C32H39NO15
• Molecular Weight: 677.66 g/mol
• Exact Mass: 677.23
• IUPAC Name: [(1S,3S,13S,14S,17S,18R,19R,20R,21S,23R,24R,25R)-18,19-diacetyloxy-21,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-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
• SMILES: CC(=O)OC[C@]12[C@H](O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@]4(C)O
• InChI: InChI=1S/C32H39NO15/c1-13-14(2)27(40)47-25-22(45-16(4)35)26(46-17(5)36)31(12-43-15(3)34)24(39)21(37)19-23(38)32(31,30(25,7)42)48-29(19,6)11-44-28(41)18-9-8-10-33-20(13)18/h8-10,13-14,19,22-26,38-39,42H,11-12H2,1-7H3/t13-,14-,19+,22-,23+,24+,25-,26-,29+,30+,31+,32-/m0/s1
• InChIKey: IJLOJIUNTPHNDT-DDIQEETFSA-N
• XLogP: -0.47
• TPSA: 231.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.66
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,13S,14S,17S,18R,19R,20R,21S,23R,24R,25R)-18,19-diacetyloxy-21,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-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 [(1S,3S,13S,14S,17S,18R,19R,20R,21S,23R,24R,25R)-18,19-diacetyloxy-21,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-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 162889052) is [(1S,3S,13S,14S,17S,18R,19R,20R,21S,23R,24R,25R)-18,19-diacetyloxy-21,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-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 [(1S,3S,13S,14S,17S,18R,19R,20R,21S,23R,24R,25R)-18,19-diacetyloxy-21,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-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 [(1S,3S,13S,14S,17S,18R,19R,20R,21S,23R,24R,25R)-18,19-diacetyloxy-21,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-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)OC[C@]12[C@H](O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](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,3S,13S,14S,17S,18R,19R,20R,21S,23R,24R,25R)-18,19-diacetyloxy-21,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-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 IJLOJIUNTPHNDT-DDIQEETFSA-N. The full InChI is InChI=1S/C32H39NO15/c1-13-14(2)27(40)47-25-22(45-16(4)35)26(46-17(5)36)31(12-43-15(3)34)24(39)21(37)19-23(38)32(31,30(25,7)42)48-29(19,6)11-44-28(41)18-9-8-10-33-20(13)18/h8-10,13-14,19,22-26,38-39,42H,11-12H2,1-7H3/t13-,14-,19+,22-,23+,24+,25-,26-,29+,30+,31+,32-/m0/s1.

What are the key properties of [(1S,3S,13S,14S,17S,18R,19R,20R,21S,23R,24R,25R)-18,19-diacetyloxy-21,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-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?

[(1S,3S,13S,14S,17S,18R,19R,20R,21S,23R,24R,25R)-18,19-diacetyloxy-21,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-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 677.66 g/mol, XLogP of -0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,13S,14S,17S,18R,19R,20R,21S,23R,24R,25R)-18,19-diacetyloxy-21,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-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 162889052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).