[(1R,3S,13S,14S,17R,18S,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-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

C36H45NO17 — CID 163099122

About [(1R,3S,13S,14S,17R,18S,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-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

[(1R,3S,13S,14S,17R,18S,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-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 163099122) has the molecular formula C36H45NO17 and a molecular weight of 763.75 g/mol. Its IUPAC name is [(1R,3S,13S,14S,17R,18S,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-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: [(1R,3S,13S,14S,17R,18S,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-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: 163099122
• Molecular Formula: C36H45NO17
• Molecular Weight: 763.75 g/mol
• Exact Mass: 763.27
• IUPAC Name: [(1R,3S,13S,14S,17R,18S,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-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
• SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(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/C36H45NO17/c1-15-16(2)31(44)53-28-26(50-19(5)40)30(52-21(7)42)35(14-47-17(3)38)29(51-20(6)41)25(49-18(4)39)23-27(43)36(35,34(28,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3/t15-,16-,23-,25-,26+,27-,28+,29+,30-,33+,34+,35+,36+/m0/s1
• InChIKey: NKTOESKXBIEREY-CHYVONSVSA-N
• XLogP: 0.46
• TPSA: 246.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.75
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,13S,14S,17R,18S,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-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 [(1R,3S,13S,14S,17R,18S,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-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 163099122) is [(1R,3S,13S,14S,17R,18S,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-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 [(1R,3S,13S,14S,17R,18S,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-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 [(1R,3S,13S,14S,17R,18S,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-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)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(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 [(1R,3S,13S,14S,17R,18S,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-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 NKTOESKXBIEREY-CHYVONSVSA-N. The full InChI is InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-26(50-19(5)40)30(52-21(7)42)35(14-47-17(3)38)29(51-20(6)41)25(49-18(4)39)23-27(43)36(35,34(28,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3/t15-,16-,23-,25-,26+,27-,28+,29+,30-,33+,34+,35+,36+/m0/s1.

What are the key properties of [(1R,3S,13S,14S,17R,18S,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-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?

[(1R,3S,13S,14S,17R,18S,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-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 763.75 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,13S,14S,17R,18S,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-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 163099122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).