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

C36H43NO16 — CID 162997282

IUPAC[(1S,3R,13R,14R,17R,18S,19R,20S,21S,23R,24R,25R)-18,19,21,24-tetraacetyloxy-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
SMILESCC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=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@H]4C
InChIInChI=1S/C36H43NO16/c1-15-16(2)32(44)52-27-17(3)36-29(49-20(6)40)24(34(9,53-36)13-47-33(45)23-11-10-12-37-25(15)23)26(43)30(50-21(7)41)35(36,14-46-18(4)38)31(51-22(8)42)28(27)48-19(5)39/h10-12,15-17,24,27-31H,13-14H2,1-9H3/t15-,16-,17-,24-,27-,28+,29-,30-,31+,34+,35-,36-/m1/s1
InChIKeyHIZXOIDYACHULC-SGEPIKBLSA-N
MW745.73 g/mol
LogP1.56
Rot. Bonds6

About [(1S,3R,13R,14R,17R,18S,19R,20S,21S,23R,24R,25R)-18,19,21,24-tetraacetyloxy-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,3R,13R,14R,17R,18S,19R,20S,21S,23R,24R,25R)-18,19,21,24-tetraacetyloxy-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 162997282) has the molecular formula C36H43NO16 and a molecular weight of 745.73 g/mol. Its IUPAC name is [(1S,3R,13R,14R,17R,18S,19R,20S,21S,23R,24R,25R)-18,19,21,24-tetraacetyloxy-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,3R,13R,14R,17R,18S,19R,20S,21S,23R,24R,25R)-18,19,21,24-tetraacetyloxy-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 CID162997282
Molecular FormulaC36H43NO16
Molecular Weight745.73 g/mol
Exact Mass745.26
IUPAC Name[(1S,3R,13R,14R,17R,18S,19R,20S,21S,23R,24R,25R)-18,19,21,24-tetraacetyloxy-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
SMILESCC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=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@H]4C
InChIInChI=1S/C36H43NO16/c1-15-16(2)32(44)52-27-17(3)36-29(49-20(6)40)24(34(9,53-36)13-47-33(45)23-11-10-12-37-25(15)23)26(43)30(50-21(7)41)35(36,14-46-18(4)38)31(51-22(8)42)28(27)48-19(5)39/h10-12,15-17,24,27-31H,13-14H2,1-9H3/t15-,16-,17-,24-,27-,28+,29-,30-,31+,34+,35-,36-/m1/s1
InChIKeyHIZXOIDYACHULC-SGEPIKBLSA-N
XLogP1.56
TPSA223.29 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.73
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,13R,14R,17R,18S,19R,20S,21S,23R,24R,25R)-18,19,21,24-tetraacetyloxy-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,3R,13R,14R,17R,18S,19R,20S,21S,23R,24R,25R)-18,19,21,24-tetraacetyloxy-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 162997282) is [(1S,3R,13R,14R,17R,18S,19R,20S,21S,23R,24R,25R)-18,19,21,24-tetraacetyloxy-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,3R,13R,14R,17R,18S,19R,20S,21S,23R,24R,25R)-18,19,21,24-tetraacetyloxy-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,3R,13R,14R,17R,18S,19R,20S,21S,23R,24R,25R)-18,19,21,24-tetraacetyloxy-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](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=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@H]4C.
What is the InChIKey of [(1S,3R,13R,14R,17R,18S,19R,20S,21S,23R,24R,25R)-18,19,21,24-tetraacetyloxy-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 HIZXOIDYACHULC-SGEPIKBLSA-N. The full InChI is InChI=1S/C36H43NO16/c1-15-16(2)32(44)52-27-17(3)36-29(49-20(6)40)24(34(9,53-36)13-47-33(45)23-11-10-12-37-25(15)23)26(43)30(50-21(7)41)35(36,14-46-18(4)38)31(51-22(8)42)28(27)48-19(5)39/h10-12,15-17,24,27-31H,13-14H2,1-9H3/t15-,16-,17-,24-,27-,28+,29-,30-,31+,34+,35-,36-/m1/s1.
What are the key properties of [(1S,3R,13R,14R,17R,18S,19R,20S,21S,23R,24R,25R)-18,19,21,24-tetraacetyloxy-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,3R,13R,14R,17R,18S,19R,20S,21S,23R,24R,25R)-18,19,21,24-tetraacetyloxy-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 745.73 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,13R,14R,17R,18S,19R,20S,21S,23R,24R,25R)-18,19,21,24-tetraacetyloxy-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 162997282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).