[(1S,3R,18S,20R,21S,22S,23R,24S,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate

C36H45NO18 — CID 177448776

IUPAC[(1S,3R,18S,20R,21S,22S,23R,24S,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
SMILESCC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CCC(C)(O)C(=O)O[C@@H](C(O)[C@@H]2OC(C)=O)[C@]4(C)O
InChIInChI=1S/C36H45NO18/c1-16(38)48-15-35-28(52-19(4)41)24(43)27-34(8,47)36(35)26(51-18(3)40)23(25(50-17(2)39)29(35)53-20(5)42)33(7,55-36)14-49-30(44)21-10-9-13-37-22(21)11-12-32(6,46)31(45)54-27/h9-10,13,23-29,43,46-47H,11-12,14-15H2,1-8H3/t23-,24?,25+,26+,27-,28-,29+,32?,33-,34-,35-,36-/m0/s1
InChIKeyYISOUQSWAUFAAP-LSVVRLBPSA-N
MW779.74 g/mol
LogP-0.59
Rot. Bonds6

About [(1S,3R,18S,20R,21S,22S,23R,24S,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate

[(1S,3R,18S,20R,21S,22S,23R,24S,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate (PubChem CID 177448776) has the molecular formula C36H45NO18 and a molecular weight of 779.74 g/mol. Its IUPAC name is [(1S,3R,18S,20R,21S,22S,23R,24S,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3R,18S,20R,21S,22S,23R,24S,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
PubChem CID177448776
Molecular FormulaC36H45NO18
Molecular Weight779.74 g/mol
Exact Mass779.26
IUPAC Name[(1S,3R,18S,20R,21S,22S,23R,24S,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
SMILESCC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CCC(C)(O)C(=O)O[C@@H](C(O)[C@@H]2OC(C)=O)[C@]4(C)O
InChIInChI=1S/C36H45NO18/c1-16(38)48-15-35-28(52-19(4)41)24(43)27-34(8,47)36(35)26(51-18(3)40)23(25(50-17(2)39)29(35)53-20(5)42)33(7,55-36)14-49-30(44)21-10-9-13-37-22(21)11-12-32(6,46)31(45)54-27/h9-10,13,23-29,43,46-47H,11-12,14-15H2,1-8H3/t23-,24?,25+,26+,27-,28-,29+,32?,33-,34-,35-,36-/m0/s1
InChIKeyYISOUQSWAUFAAP-LSVVRLBPSA-N
XLogP-0.59
TPSA266.91 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.74
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(1S,3R,18S,20R,21S,22S,23R,24S,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,18S,20R,21S,22S,23R,24S,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate?
The IUPAC name of [(1S,3R,18S,20R,21S,22S,23R,24S,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate (CID 177448776) is [(1S,3R,18S,20R,21S,22S,23R,24S,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate.
What is the SMILES notation for [(1S,3R,18S,20R,21S,22S,23R,24S,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate?
The canonical SMILES for [(1S,3R,18S,20R,21S,22S,23R,24S,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate is CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CCC(C)(O)C(=O)O[C@@H](C(O)[C@@H]2OC(C)=O)[C@]4(C)O.
What is the InChIKey of [(1S,3R,18S,20R,21S,22S,23R,24S,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate?
The InChIKey is YISOUQSWAUFAAP-LSVVRLBPSA-N. The full InChI is InChI=1S/C36H45NO18/c1-16(38)48-15-35-28(52-19(4)41)24(43)27-34(8,47)36(35)26(51-18(3)40)23(25(50-17(2)39)29(35)53-20(5)42)33(7,55-36)14-49-30(44)21-10-9-13-37-22(21)11-12-32(6,46)31(45)54-27/h9-10,13,23-29,43,46-47H,11-12,14-15H2,1-8H3/t23-,24?,25+,26+,27-,28-,29+,32?,33-,34-,35-,36-/m0/s1.
What are the key properties of [(1S,3R,18S,20R,21S,22S,23R,24S,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate?
[(1S,3R,18S,20R,21S,22S,23R,24S,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate has a molecular weight of 779.74 g/mol, XLogP of -0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,18S,20R,21S,22S,23R,24S,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate is sourced from PubChem (CID 177448776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).