[(1S,3R,7R,9S,11S,13S)-5-[(4S)-3-hydroxy-4-methyl-2-(2-propan-2-yloxolan-3-yl)peroxyhexyl]-11,13-dimethyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-12-yl] 2-[(4aR)-2-[(3R)-3,4-dihydroxy-3-methoxy-5-[2-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]oxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate

C57H92O18 — CID 167264329

IUPAC[(1S,3R,7R,9S,11S,13S)-5-[(4S)-3-hydroxy-4-methyl-2-(2-propan-2-yloxolan-3-yl)peroxyhexyl]-11,13-dimethyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-12-yl] 2-[(4aR)-2-[(3R)-3,4-dihydroxy-3-methoxy-5-[2-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]oxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
SMILESC=C1CO[C@@H](CC[C@@H]2OC(CCC3OC(C4CC(O)[C@H]5OC(CC(=O)OC6[C@H](C)O[C@H]7C[C@H]8OC(CC(OOC9CCOC9C(C)C)C(O)[C@@H](C)CC)C[C@H]8O[C@H]7[C@@H]6C)CCC5O4)[C@](O)(OC)C3O)CC2=C)C[C@H]1C
InChIInChI=1S/C57H92O18/c1-11-29(4)50(60)46(75-74-42-18-19-64-51(42)28(2)3)23-38-22-44-45(68-38)26-47-53(71-44)33(8)52(34(9)66-47)73-49(59)24-37-13-16-41-54(69-37)39(58)25-48(70-41)56-57(62,63-10)55(61)43(72-56)17-14-36-21-31(6)40(67-36)15-12-35-20-30(5)32(7)27-65-35/h28-30,33-48,50-56,58,60-62H,6-7,11-27H2,1-5,8-10H3/t29-,30+,33+,34-,35-,36?,37?,38?,39?,40-,41?,42?,43?,44+,45+,46?,47-,48?,50?,51?,52?,53-,54+,55?,56?,57+/m0/s1
InChIKeyKXDNLUHUTPSZFB-BJLHHQAHSA-N
MW1065.34 g/mol
LogP5.74
Rot. Bonds20

About [(1S,3R,7R,9S,11S,13S)-5-[(4S)-3-hydroxy-4-methyl-2-(2-propan-2-yloxolan-3-yl)peroxyhexyl]-11,13-dimethyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-12-yl] 2-[(4aR)-2-[(3R)-3,4-dihydroxy-3-methoxy-5-[2-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]oxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate

[(1S,3R,7R,9S,11S,13S)-5-[(4S)-3-hydroxy-4-methyl-2-(2-propan-2-yloxolan-3-yl)peroxyhexyl]-11,13-dimethyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-12-yl] 2-[(4aR)-2-[(3R)-3,4-dihydroxy-3-methoxy-5-[2-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]oxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate (PubChem CID 167264329) has the molecular formula C57H92O18 and a molecular weight of 1065.34 g/mol. Its IUPAC name is [(1S,3R,7R,9S,11S,13S)-5-[(4S)-3-hydroxy-4-methyl-2-(2-propan-2-yloxolan-3-yl)peroxyhexyl]-11,13-dimethyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-12-yl] 2-[(4aR)-2-[(3R)-3,4-dihydroxy-3-methoxy-5-[2-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]oxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate.

Molecular Properties

Compound Name[(1S,3R,7R,9S,11S,13S)-5-[(4S)-3-hydroxy-4-methyl-2-(2-propan-2-yloxolan-3-yl)peroxyhexyl]-11,13-dimethyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-12-yl] 2-[(4aR)-2-[(3R)-3,4-dihydroxy-3-methoxy-5-[2-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]oxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
PubChem CID167264329
Molecular FormulaC57H92O18
Molecular Weight1065.34 g/mol
Exact Mass1064.63
IUPAC Name[(1S,3R,7R,9S,11S,13S)-5-[(4S)-3-hydroxy-4-methyl-2-(2-propan-2-yloxolan-3-yl)peroxyhexyl]-11,13-dimethyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-12-yl] 2-[(4aR)-2-[(3R)-3,4-dihydroxy-3-methoxy-5-[2-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]oxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
SMILESC=C1CO[C@@H](CC[C@@H]2OC(CCC3OC(C4CC(O)[C@H]5OC(CC(=O)OC6[C@H](C)O[C@H]7C[C@H]8OC(CC(OOC9CCOC9C(C)C)C(O)[C@@H](C)CC)C[C@H]8O[C@H]7[C@@H]6C)CCC5O4)[C@](O)(OC)C3O)CC2=C)C[C@H]1C
InChIInChI=1S/C57H92O18/c1-11-29(4)50(60)46(75-74-42-18-19-64-51(42)28(2)3)23-38-22-44-45(68-38)26-47-53(71-44)33(8)52(34(9)66-47)73-49(59)24-37-13-16-41-54(69-37)39(58)25-48(70-41)56-57(62,63-10)55(61)43(72-56)17-14-36-21-31(6)40(67-36)15-12-35-20-30(5)32(7)27-65-35/h28-30,33-48,50-56,58,60-62H,6-7,11-27H2,1-5,8-10H3/t29-,30+,33+,34-,35-,36?,37?,38?,39?,40-,41?,42?,43?,44+,45+,46?,47-,48?,50?,51?,52?,53-,54+,55?,56?,57+/m0/s1
InChIKeyKXDNLUHUTPSZFB-BJLHHQAHSA-N
XLogP5.74
TPSA217.98 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.34
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(1S,3R,7R,9S,11S,13S)-5-[(4S)-3-hydroxy-4-methyl-2-(2-propan-2-yloxolan-3-yl)peroxyhexyl]-11,13-dimethyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-12-yl] 2-[(4aR)-2-[(3R)-3,4-dihydroxy-3-methoxy-5-[2-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]oxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7R,9S,11S,13S)-5-[(4S)-3-hydroxy-4-methyl-2-(2-propan-2-yloxolan-3-yl)peroxyhexyl]-11,13-dimethyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-12-yl] 2-[(4aR)-2-[(3R)-3,4-dihydroxy-3-methoxy-5-[2-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]oxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The IUPAC name of [(1S,3R,7R,9S,11S,13S)-5-[(4S)-3-hydroxy-4-methyl-2-(2-propan-2-yloxolan-3-yl)peroxyhexyl]-11,13-dimethyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-12-yl] 2-[(4aR)-2-[(3R)-3,4-dihydroxy-3-methoxy-5-[2-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]oxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate (CID 167264329) is [(1S,3R,7R,9S,11S,13S)-5-[(4S)-3-hydroxy-4-methyl-2-(2-propan-2-yloxolan-3-yl)peroxyhexyl]-11,13-dimethyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-12-yl] 2-[(4aR)-2-[(3R)-3,4-dihydroxy-3-methoxy-5-[2-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]oxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate.
What is the SMILES notation for [(1S,3R,7R,9S,11S,13S)-5-[(4S)-3-hydroxy-4-methyl-2-(2-propan-2-yloxolan-3-yl)peroxyhexyl]-11,13-dimethyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-12-yl] 2-[(4aR)-2-[(3R)-3,4-dihydroxy-3-methoxy-5-[2-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]oxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The canonical SMILES for [(1S,3R,7R,9S,11S,13S)-5-[(4S)-3-hydroxy-4-methyl-2-(2-propan-2-yloxolan-3-yl)peroxyhexyl]-11,13-dimethyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-12-yl] 2-[(4aR)-2-[(3R)-3,4-dihydroxy-3-methoxy-5-[2-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]oxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate is C=C1CO[C@@H](CC[C@@H]2OC(CCC3OC(C4CC(O)[C@H]5OC(CC(=O)OC6[C@H](C)O[C@H]7C[C@H]8OC(CC(OOC9CCOC9C(C)C)C(O)[C@@H](C)CC)C[C@H]8O[C@H]7[C@@H]6C)CCC5O4)[C@](O)(OC)C3O)CC2=C)C[C@H]1C.
What is the InChIKey of [(1S,3R,7R,9S,11S,13S)-5-[(4S)-3-hydroxy-4-methyl-2-(2-propan-2-yloxolan-3-yl)peroxyhexyl]-11,13-dimethyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-12-yl] 2-[(4aR)-2-[(3R)-3,4-dihydroxy-3-methoxy-5-[2-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]oxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The InChIKey is KXDNLUHUTPSZFB-BJLHHQAHSA-N. The full InChI is InChI=1S/C57H92O18/c1-11-29(4)50(60)46(75-74-42-18-19-64-51(42)28(2)3)23-38-22-44-45(68-38)26-47-53(71-44)33(8)52(34(9)66-47)73-49(59)24-37-13-16-41-54(69-37)39(58)25-48(70-41)56-57(62,63-10)55(61)43(72-56)17-14-36-21-31(6)40(67-36)15-12-35-20-30(5)32(7)27-65-35/h28-30,33-48,50-56,58,60-62H,6-7,11-27H2,1-5,8-10H3/t29-,30+,33+,34-,35-,36?,37?,38?,39?,40-,41?,42?,43?,44+,45+,46?,47-,48?,50?,51?,52?,53-,54+,55?,56?,57+/m0/s1.
What are the key properties of [(1S,3R,7R,9S,11S,13S)-5-[(4S)-3-hydroxy-4-methyl-2-(2-propan-2-yloxolan-3-yl)peroxyhexyl]-11,13-dimethyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-12-yl] 2-[(4aR)-2-[(3R)-3,4-dihydroxy-3-methoxy-5-[2-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]oxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
[(1S,3R,7R,9S,11S,13S)-5-[(4S)-3-hydroxy-4-methyl-2-(2-propan-2-yloxolan-3-yl)peroxyhexyl]-11,13-dimethyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-12-yl] 2-[(4aR)-2-[(3R)-3,4-dihydroxy-3-methoxy-5-[2-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]oxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate has a molecular weight of 1065.34 g/mol, XLogP of 5.74, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7R,9S,11S,13S)-5-[(4S)-3-hydroxy-4-methyl-2-(2-propan-2-yloxolan-3-yl)peroxyhexyl]-11,13-dimethyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-12-yl] 2-[(4aR)-2-[(3R)-3,4-dihydroxy-3-methoxy-5-[2-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]oxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate is sourced from PubChem (CID 167264329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).