(1S,3R,6R,10R,11R,12R,14R,15Z,17S,20S,21S,24R,25S,26S,27E)-11-[(2R,4S,5S,6R)-5-[(2S,3R,4S,5S,6S)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione

C61H94O18 — CID 122177324

IUPAC(1S,3R,6R,10R,11R,12R,14R,15Z,17S,20S,21S,24R,25S,26S,27E)-11-[(2R,4S,5S,6R)-5-[(2S,3R,4S,5S,6S)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione
SMILESCC/C1=C\[C@H](CO)C[C@@H](C)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](OC)[C@H]3O)[C@@H](C)O2)[C@H](C)CCC[C@]2(C)C=C(C)[C@H](C)C[C@]23OC(=O)/C(=C(/O)[C@@]2(CC)[C@H]4[C@H](C=C(C)[C@@H]12)[C@@H](O)CC(=O)[C@@H]4C)C3=O
InChIInChI=1S/C61H94O18/c1-14-38-21-37(27-62)19-30(5)51(76-45-24-43(66)52(35(10)74-45)78-58-50(68)54(72-13)53(36(11)75-58)77-44-23-42(65)49(67)34(9)73-44)28(3)17-16-18-59(12)25-31(6)32(7)26-61(59)56(70)46(57(71)79-61)55(69)60(15-2)47(38)29(4)20-39-41(64)22-40(63)33(8)48(39)60/h20-21,25,28,30,32-37,39,41-45,47-54,58,62,64-69H,14-19,22-24,26-27H2,1-13H3/b38-21+,55-46+/t28-,30-,32-,33+,34-,35-,36+,37-,39-,41+,42+,43+,44+,45+,47+,48-,49-,50-,51-,52-,53+,54+,58+,59-,60-,61-/m1/s1
InChIKeySLQNFPCCYFFOTE-WSGGGTIDSA-N
MW1115.40 g/mol
LogP6.25
Rot. Bonds10

About (1S,3R,6R,10R,11R,12R,14R,15Z,17S,20S,21S,24R,25S,26S,27E)-11-[(2R,4S,5S,6R)-5-[(2S,3R,4S,5S,6S)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione

(1S,3R,6R,10R,11R,12R,14R,15Z,17S,20S,21S,24R,25S,26S,27E)-11-[(2R,4S,5S,6R)-5-[(2S,3R,4S,5S,6S)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione (PubChem CID 122177324) has the molecular formula C61H94O18 and a molecular weight of 1115.40 g/mol. Its IUPAC name is (1S,3R,6R,10R,11R,12R,14R,15Z,17S,20S,21S,24R,25S,26S,27E)-11-[(2R,4S,5S,6R)-5-[(2S,3R,4S,5S,6S)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione.

Molecular Properties

Compound Name(1S,3R,6R,10R,11R,12R,14R,15Z,17S,20S,21S,24R,25S,26S,27E)-11-[(2R,4S,5S,6R)-5-[(2S,3R,4S,5S,6S)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione
PubChem CID122177324
Molecular FormulaC61H94O18
Molecular Weight1115.40 g/mol
Exact Mass1114.64
IUPAC Name(1S,3R,6R,10R,11R,12R,14R,15Z,17S,20S,21S,24R,25S,26S,27E)-11-[(2R,4S,5S,6R)-5-[(2S,3R,4S,5S,6S)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione
SMILESCC/C1=C\[C@H](CO)C[C@@H](C)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](OC)[C@H]3O)[C@@H](C)O2)[C@H](C)CCC[C@]2(C)C=C(C)[C@H](C)C[C@]23OC(=O)/C(=C(/O)[C@@]2(CC)[C@H]4[C@H](C=C(C)[C@@H]12)[C@@H](O)CC(=O)[C@@H]4C)C3=O
InChIInChI=1S/C61H94O18/c1-14-38-21-37(27-62)19-30(5)51(76-45-24-43(66)52(35(10)74-45)78-58-50(68)54(72-13)53(36(11)75-58)77-44-23-42(65)49(67)34(9)73-44)28(3)17-16-18-59(12)25-31(6)32(7)26-61(59)56(70)46(57(71)79-61)55(69)60(15-2)47(38)29(4)20-39-41(64)22-40(63)33(8)48(39)60/h20-21,25,28,30,32-37,39,41-45,47-54,58,62,64-69H,14-19,22-24,26-27H2,1-13H3/b38-21+,55-46+/t28-,30-,32-,33+,34-,35-,36+,37-,39-,41+,42+,43+,44+,45+,47+,48-,49-,50-,51-,52-,53+,54+,58+,59-,60-,61-/m1/s1
InChIKeySLQNFPCCYFFOTE-WSGGGTIDSA-N
XLogP6.25
TPSA266.66 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001115.40
LogP ≤ 56.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1S,3R,6R,10R,11R,12R,14R,15Z,17S,20S,21S,24R,25S,26S,27E)-11-[(2R,4S,5S,6R)-5-[(2S,3R,4S,5S,6S)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,10R,11R,12R,14R,15Z,17S,20S,21S,24R,25S,26S,27E)-11-[(2R,4S,5S,6R)-5-[(2S,3R,4S,5S,6S)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione?
The IUPAC name of (1S,3R,6R,10R,11R,12R,14R,15Z,17S,20S,21S,24R,25S,26S,27E)-11-[(2R,4S,5S,6R)-5-[(2S,3R,4S,5S,6S)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione (CID 122177324) is (1S,3R,6R,10R,11R,12R,14R,15Z,17S,20S,21S,24R,25S,26S,27E)-11-[(2R,4S,5S,6R)-5-[(2S,3R,4S,5S,6S)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione.
What is the SMILES notation for (1S,3R,6R,10R,11R,12R,14R,15Z,17S,20S,21S,24R,25S,26S,27E)-11-[(2R,4S,5S,6R)-5-[(2S,3R,4S,5S,6S)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione?
The canonical SMILES for (1S,3R,6R,10R,11R,12R,14R,15Z,17S,20S,21S,24R,25S,26S,27E)-11-[(2R,4S,5S,6R)-5-[(2S,3R,4S,5S,6S)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione is CC/C1=C\[C@H](CO)C[C@@H](C)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](OC)[C@H]3O)[C@@H](C)O2)[C@H](C)CCC[C@]2(C)C=C(C)[C@H](C)C[C@]23OC(=O)/C(=C(/O)[C@@]2(CC)[C@H]4[C@H](C=C(C)[C@@H]12)[C@@H](O)CC(=O)[C@@H]4C)C3=O.
What is the InChIKey of (1S,3R,6R,10R,11R,12R,14R,15Z,17S,20S,21S,24R,25S,26S,27E)-11-[(2R,4S,5S,6R)-5-[(2S,3R,4S,5S,6S)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione?
The InChIKey is SLQNFPCCYFFOTE-WSGGGTIDSA-N. The full InChI is InChI=1S/C61H94O18/c1-14-38-21-37(27-62)19-30(5)51(76-45-24-43(66)52(35(10)74-45)78-58-50(68)54(72-13)53(36(11)75-58)77-44-23-42(65)49(67)34(9)73-44)28(3)17-16-18-59(12)25-31(6)32(7)26-61(59)56(70)46(57(71)79-61)55(69)60(15-2)47(38)29(4)20-39-41(64)22-40(63)33(8)48(39)60/h20-21,25,28,30,32-37,39,41-45,47-54,58,62,64-69H,14-19,22-24,26-27H2,1-13H3/b38-21+,55-46+/t28-,30-,32-,33+,34-,35-,36+,37-,39-,41+,42+,43+,44+,45+,47+,48-,49-,50-,51-,52-,53+,54+,58+,59-,60-,61-/m1/s1.
What are the key properties of (1S,3R,6R,10R,11R,12R,14R,15Z,17S,20S,21S,24R,25S,26S,27E)-11-[(2R,4S,5S,6R)-5-[(2S,3R,4S,5S,6S)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione?
(1S,3R,6R,10R,11R,12R,14R,15Z,17S,20S,21S,24R,25S,26S,27E)-11-[(2R,4S,5S,6R)-5-[(2S,3R,4S,5S,6S)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione has a molecular weight of 1115.40 g/mol, XLogP of 6.25, 10 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,10R,11R,12R,14R,15Z,17S,20S,21S,24R,25S,26S,27E)-11-[(2R,4S,5S,6R)-5-[(2S,3R,4S,5S,6S)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione is sourced from PubChem (CID 122177324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).