(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-3,14-dihydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylic acid

C56H94O17 — CID 11062100

IUPAC(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-3,14-dihydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylic acid
SMILESCOCO[C@@H](CC/C=C/C=C\CC[C@H](C)OC(=O)C1OC(C)(C)O[C@]12O[C@H]([C@H](C)C(O)C[C@H](CC/C=C/C=C\CC[C@H](C)O)OCOC)CC[C@H]2C)CC(O)C(C)[C@@H]1CC[C@@H](C)[C@]2(O1)OC(C)(C)OC2C(=O)O
InChIInChI=1S/C56H94O17/c1-37-29-31-47(68-55(37)49(51(60)61)70-53(7,8)72-55)41(5)45(58)33-43(65-35-63-11)28-24-20-16-14-18-22-26-40(4)67-52(62)50-56(73-54(9,10)71-50)38(2)30-32-48(69-56)42(6)46(59)34-44(66-36-64-12)27-23-19-15-13-17-21-25-39(3)57/h13-20,37-50,57-59H,21-36H2,1-12H3,(H,60,61)/b17-13-,18-14-,19-15+,20-16+/t37-,38-,39+,40+,41?,42-,43+,44+,45?,46?,47+,48+,49?,50?,55+,56+/m1/s1
InChIKeyNSZLAUYQESUJMW-HPNQITEASA-N
MW1039.35 g/mol
LogP8.81
Rot. Bonds31

About (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-3,14-dihydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylic acid

(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-3,14-dihydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylic acid (PubChem CID 11062100) has the molecular formula C56H94O17 and a molecular weight of 1039.35 g/mol. Its IUPAC name is (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-3,14-dihydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-3,14-dihydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylic acid
PubChem CID11062100
Molecular FormulaC56H94O17
Molecular Weight1039.35 g/mol
Exact Mass1038.65
IUPAC Name(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-3,14-dihydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylic acid
SMILESCOCO[C@@H](CC/C=C/C=C\CC[C@H](C)OC(=O)C1OC(C)(C)O[C@]12O[C@H]([C@H](C)C(O)C[C@H](CC/C=C/C=C\CC[C@H](C)O)OCOC)CC[C@H]2C)CC(O)C(C)[C@@H]1CC[C@@H](C)[C@]2(O1)OC(C)(C)OC2C(=O)O
InChIInChI=1S/C56H94O17/c1-37-29-31-47(68-55(37)49(51(60)61)70-53(7,8)72-55)41(5)45(58)33-43(65-35-63-11)28-24-20-16-14-18-22-26-40(4)67-52(62)50-56(73-54(9,10)71-50)38(2)30-32-48(69-56)42(6)46(59)34-44(66-36-64-12)27-23-19-15-13-17-21-25-39(3)57/h13-20,37-50,57-59H,21-36H2,1-12H3,(H,60,61)/b17-13-,18-14-,19-15+,20-16+/t37-,38-,39+,40+,41?,42-,43+,44+,45?,46?,47+,48+,49?,50?,55+,56+/m1/s1
InChIKeyNSZLAUYQESUJMW-HPNQITEASA-N
XLogP8.81
TPSA216.59 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.35
LogP ≤ 58.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-3,14-dihydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylic acid with MolForge

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Related Compounds

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Spirastrellolide B
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Spirastrellolide B Methyl Ester
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Lyngbouilloside
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Tartrolon C
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alpha,alpha'-Trehalose 6-mycolate
CID 44176383
[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-23-(5-butanoyloxy-3-methoxy-6-methyl-4-oxooxan-2-yl)oxy-4,9,27-trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137631908
[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137636422
[(1R,3S,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-27-butanoyloxy-4,9,23-trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] hexanoate
CID 137637831
[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S)-23-[(2R,3R,4R,5R,6S)-4,5-di(butanoyloxy)-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137650640
[(1R,3S,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-27-butanoyloxy-4,9,23-trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137655417
[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S)-9-acetyloxy-23-[(2R,3R,4R,5R,6S)-4,5-di(butanoyloxy)-3-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137659875

Frequently Asked Questions

What is the IUPAC name of (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-3,14-dihydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-3,14-dihydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylic acid (CID 11062100) is (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-3,14-dihydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-3,14-dihydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-3,14-dihydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylic acid is COCO[C@@H](CC/C=C/C=C\CC[C@H](C)OC(=O)C1OC(C)(C)O[C@]12O[C@H]([C@H](C)C(O)C[C@H](CC/C=C/C=C\CC[C@H](C)O)OCOC)CC[C@H]2C)CC(O)C(C)[C@@H]1CC[C@@H](C)[C@]2(O1)OC(C)(C)OC2C(=O)O.
What is the InChIKey of (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-3,14-dihydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is NSZLAUYQESUJMW-HPNQITEASA-N. The full InChI is InChI=1S/C56H94O17/c1-37-29-31-47(68-55(37)49(51(60)61)70-53(7,8)72-55)41(5)45(58)33-43(65-35-63-11)28-24-20-16-14-18-22-26-40(4)67-52(62)50-56(73-54(9,10)71-50)38(2)30-32-48(69-56)42(6)46(59)34-44(66-36-64-12)27-23-19-15-13-17-21-25-39(3)57/h13-20,37-50,57-59H,21-36H2,1-12H3,(H,60,61)/b17-13-,18-14-,19-15+,20-16+/t37-,38-,39+,40+,41?,42-,43+,44+,45?,46?,47+,48+,49?,50?,55+,56+/m1/s1.
What are the key properties of (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-3,14-dihydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylic acid?
(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-3,14-dihydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 1039.35 g/mol, XLogP of 8.81, 31 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-3,14-dihydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 11062100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).