[(8S,16S,24R,31R,33R,34S,35S,36R,37S,38R,39R,40R)-37,38-diacetyloxy-24,31,33,34,35,36,40-heptakis(methoxymethoxy)-8,39-bis(methoxymethoxymethyl)-7,15,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayn-16-yl]methyl acetate

C63H80O28 — CID 135083011

IUPAC[(8S,16S,24R,31R,33R,34S,35S,36R,37S,38R,39R,40R)-37,38-diacetyloxy-24,31,33,34,35,36,40-heptakis(methoxymethoxy)-8,39-bis(methoxymethoxymethyl)-7,15,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayn-16-yl]methyl acetate
SMILESCOCOC[C@H]1OC2C#CC#CC3O[C@H](OCOC)C(C#CC#CC4[C@@H](OCOC)OC(C#CC#CC5[C@@H](COC(C)=O)OC(C#CC#CC1[C@H](COCOC)[C@H]2OCOC)[C@H](OC(C)=O)[C@H]5OC(C)=O)[C@H](OCOC)[C@H]4OCOC)[C@H](OCOC)[C@H]3OCOC
InChIInChI=1S/C63H80O28/c1-41(64)78-31-54-45-22-16-18-26-50-59(82-37-72-9)56(80-35-70-7)46(62(90-50)84-39-74-11)23-13-14-24-47-57(81-36-71-8)60(83-38-73-10)51(91-63(47)85-40-75-12)27-20-19-25-49-55(79-34-69-6)48(29-76-32-67-4)44(53(88-49)30-77-33-68-5)21-15-17-28-52(89-54)61(87-43(3)66)58(45)86-42(2)65/h44-63H,29-40H2,1-12H3/t44?,45?,46?,47?,48-,49?,50?,51?,52?,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
InChIKeyWTUUPRKXRPGGCP-SRRAEXFESA-N
MW1285.30 g/mol
LogP-0.05
Rot. Bonds33

About [(8S,16S,24R,31R,33R,34S,35S,36R,37S,38R,39R,40R)-37,38-diacetyloxy-24,31,33,34,35,36,40-heptakis(methoxymethoxy)-8,39-bis(methoxymethoxymethyl)-7,15,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayn-16-yl]methyl acetate

[(8S,16S,24R,31R,33R,34S,35S,36R,37S,38R,39R,40R)-37,38-diacetyloxy-24,31,33,34,35,36,40-heptakis(methoxymethoxy)-8,39-bis(methoxymethoxymethyl)-7,15,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayn-16-yl]methyl acetate (PubChem CID 135083011) has the molecular formula C63H80O28 and a molecular weight of 1285.30 g/mol. Its IUPAC name is [(8S,16S,24R,31R,33R,34S,35S,36R,37S,38R,39R,40R)-37,38-diacetyloxy-24,31,33,34,35,36,40-heptakis(methoxymethoxy)-8,39-bis(methoxymethoxymethyl)-7,15,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayn-16-yl]methyl acetate.

Molecular Properties

Compound Name[(8S,16S,24R,31R,33R,34S,35S,36R,37S,38R,39R,40R)-37,38-diacetyloxy-24,31,33,34,35,36,40-heptakis(methoxymethoxy)-8,39-bis(methoxymethoxymethyl)-7,15,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayn-16-yl]methyl acetate
PubChem CID135083011
Molecular FormulaC63H80O28
Molecular Weight1285.30 g/mol
Exact Mass1284.48
IUPAC Name[(8S,16S,24R,31R,33R,34S,35S,36R,37S,38R,39R,40R)-37,38-diacetyloxy-24,31,33,34,35,36,40-heptakis(methoxymethoxy)-8,39-bis(methoxymethoxymethyl)-7,15,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayn-16-yl]methyl acetate
SMILESCOCOC[C@H]1OC2C#CC#CC3O[C@H](OCOC)C(C#CC#CC4[C@@H](OCOC)OC(C#CC#CC5[C@@H](COC(C)=O)OC(C#CC#CC1[C@H](COCOC)[C@H]2OCOC)[C@H](OC(C)=O)[C@H]5OC(C)=O)[C@H](OCOC)[C@H]4OCOC)[C@H](OCOC)[C@H]3OCOC
InChIInChI=1S/C63H80O28/c1-41(64)78-31-54-45-22-16-18-26-50-59(82-37-72-9)56(80-35-70-7)46(62(90-50)84-39-74-11)23-13-14-24-47-57(81-36-71-8)60(83-38-73-10)51(91-63(47)85-40-75-12)27-20-19-25-49-55(79-34-69-6)48(29-76-32-67-4)44(53(88-49)30-77-33-68-5)21-15-17-28-52(89-54)61(87-43(3)66)58(45)86-42(2)65/h44-63H,29-40H2,1-12H3/t44?,45?,46?,47?,48-,49?,50?,51?,52?,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
InChIKeyWTUUPRKXRPGGCP-SRRAEXFESA-N
XLogP-0.05
TPSA281.96 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds33
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001285.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(8S,16S,24R,31R,33R,34S,35S,36R,37S,38R,39R,40R)-37,38-diacetyloxy-24,31,33,34,35,36,40-heptakis(methoxymethoxy)-8,39-bis(methoxymethoxymethyl)-7,15,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayn-16-yl]methyl acetate with MolForge

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Related Compounds

[(3R,4S,5R,6S)-2-[4-[(2S,4R,5R,6R)-6-[4-[(2S,4S,5R,6R)-6-ethynyl-2,4,5-trihydroxyoxan-3-yl]buta-1,3-diynyl]-5-(methoxymethoxy)-2,4-bis(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3-hydroxy-6-(hydroxymethyl)-5-[4-[(3R,4S,5S,6R)-5-(2-iodoethynyl)-3,4,6-tris(methoxymethoxy)oxan-2-yl]buta-1,3-diynyl]oxan-4-yl] acetate
CID 134885364
[(3R,4S,5R,6S)-5-[4-[(3R,4S,5S,6R)-5-(2-bromoethynyl)-3,4,6-tris(methoxymethoxy)oxan-2-yl]buta-1,3-diynyl]-2-[4-[(2S,4R,5R,6R)-6-[4-[(2S,4S,5R,6R)-6-ethynyl-2,4,5-trihydroxyoxan-3-yl]buta-1,3-diynyl]-5-(methoxymethoxy)-2,4-bis(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 134885365
(2R,3S,6S)-2,3,4,5-tetramethyl-6-[(2S,5R)-2,5,6-trimethyl-4-[(2S,5R)-3,5,6-trimethyl-4-[(2S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxan-3-yl]oxyoxane
CID 134973879
(3S,6S)-2,3,4,5-tetramethyl-6-[(3S,6R)-2,4,5-trimethyl-6-[(3R,6S)-2,3,5-trimethyl-6-[(3S,6S)-2,4,5,6-tetramethyloxan-3-yl]oxyoxan-4-yl]oxyoxan-3-yl]oxyoxane
CID 134973882
[(3S,6S)-4,5-diacetyloxy-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate
CID 134974299
(1S,6R,8S,17S,22S,39S,40R)-39,40-bis(methoxymethoxy)-8-(methoxymethoxymethyl)-7,16,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayne
CID 134976948
[(1S,6R,8R,9R,14R,16S,24S,25R,30R,32R,33S,34R,35S,36R,37R,38R,39S,40R)-35,36,39,40-tetraacetyloxy-24-(acetyloxymethyl)-32,33,34,38-tetrakis(methoxymethoxy)-16,37-bis(methoxymethoxymethyl)-7,15,23,31-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayn-8-yl]methyl acetate
CID 134977332
(8R,16R,23R,25R,26S,27S,28R,29S,30R)-8,16,25,26,27,28,29,30-octakis(methoxymethoxy)-23-(methoxymethoxymethyl)-7,15,24-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayne
CID 135083010
6-deoxy-Hex2Ac3Ac4Ac(?1-2)[6-deoxy-Hex2Ac3Ac4Ac(?1-3)][6-deoxy-Hex2Ac3Ac4Ac(?1-4)]6-deoxy-Hex-O-prop-2-ynyl
CID 146170000
2-Methoxy-3,5,6-trimethyl-4-[3,4,6-trimethyl-5-[3,4,6-trimethyl-5-(3,4,5,6-tetramethyloxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]oxyoxane
CID 20577430
[(3R,4R,6S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethyl-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57721914
[3,4-Diacetyloxy-6-[[3,4-diacetyloxy-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-6-methyloxan-2-yl]methoxy]-5-methyloxan-2-yl]methyl acetate
CID 57776129

Frequently Asked Questions

What is the IUPAC name of [(8S,16S,24R,31R,33R,34S,35S,36R,37S,38R,39R,40R)-37,38-diacetyloxy-24,31,33,34,35,36,40-heptakis(methoxymethoxy)-8,39-bis(methoxymethoxymethyl)-7,15,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayn-16-yl]methyl acetate?
The IUPAC name of [(8S,16S,24R,31R,33R,34S,35S,36R,37S,38R,39R,40R)-37,38-diacetyloxy-24,31,33,34,35,36,40-heptakis(methoxymethoxy)-8,39-bis(methoxymethoxymethyl)-7,15,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayn-16-yl]methyl acetate (CID 135083011) is [(8S,16S,24R,31R,33R,34S,35S,36R,37S,38R,39R,40R)-37,38-diacetyloxy-24,31,33,34,35,36,40-heptakis(methoxymethoxy)-8,39-bis(methoxymethoxymethyl)-7,15,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayn-16-yl]methyl acetate.
What is the SMILES notation for [(8S,16S,24R,31R,33R,34S,35S,36R,37S,38R,39R,40R)-37,38-diacetyloxy-24,31,33,34,35,36,40-heptakis(methoxymethoxy)-8,39-bis(methoxymethoxymethyl)-7,15,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayn-16-yl]methyl acetate?
The canonical SMILES for [(8S,16S,24R,31R,33R,34S,35S,36R,37S,38R,39R,40R)-37,38-diacetyloxy-24,31,33,34,35,36,40-heptakis(methoxymethoxy)-8,39-bis(methoxymethoxymethyl)-7,15,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayn-16-yl]methyl acetate is COCOC[C@H]1OC2C#CC#CC3O[C@H](OCOC)C(C#CC#CC4[C@@H](OCOC)OC(C#CC#CC5[C@@H](COC(C)=O)OC(C#CC#CC1[C@H](COCOC)[C@H]2OCOC)[C@H](OC(C)=O)[C@H]5OC(C)=O)[C@H](OCOC)[C@H]4OCOC)[C@H](OCOC)[C@H]3OCOC.
What is the InChIKey of [(8S,16S,24R,31R,33R,34S,35S,36R,37S,38R,39R,40R)-37,38-diacetyloxy-24,31,33,34,35,36,40-heptakis(methoxymethoxy)-8,39-bis(methoxymethoxymethyl)-7,15,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayn-16-yl]methyl acetate?
The InChIKey is WTUUPRKXRPGGCP-SRRAEXFESA-N. The full InChI is InChI=1S/C63H80O28/c1-41(64)78-31-54-45-22-16-18-26-50-59(82-37-72-9)56(80-35-70-7)46(62(90-50)84-39-74-11)23-13-14-24-47-57(81-36-71-8)60(83-38-73-10)51(91-63(47)85-40-75-12)27-20-19-25-49-55(79-34-69-6)48(29-76-32-67-4)44(53(88-49)30-77-33-68-5)21-15-17-28-52(89-54)61(87-43(3)66)58(45)86-42(2)65/h44-63H,29-40H2,1-12H3/t44?,45?,46?,47?,48-,49?,50?,51?,52?,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1.
What are the key properties of [(8S,16S,24R,31R,33R,34S,35S,36R,37S,38R,39R,40R)-37,38-diacetyloxy-24,31,33,34,35,36,40-heptakis(methoxymethoxy)-8,39-bis(methoxymethoxymethyl)-7,15,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayn-16-yl]methyl acetate?
[(8S,16S,24R,31R,33R,34S,35S,36R,37S,38R,39R,40R)-37,38-diacetyloxy-24,31,33,34,35,36,40-heptakis(methoxymethoxy)-8,39-bis(methoxymethoxymethyl)-7,15,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayn-16-yl]methyl acetate has a molecular weight of 1285.30 g/mol, XLogP of -0.05, 33 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,16S,24R,31R,33R,34S,35S,36R,37S,38R,39R,40R)-37,38-diacetyloxy-24,31,33,34,35,36,40-heptakis(methoxymethoxy)-8,39-bis(methoxymethoxymethyl)-7,15,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayn-16-yl]methyl acetate is sourced from PubChem (CID 135083011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).