5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazin-1-ylethyl)hexanamide

C67H119N3O22 — CID 10701640

IUPAC5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazin-1-ylethyl)hexanamide
SMILESC/C1=C/CCC(C)C(O)C(C)C(O)CC/C=C\C(C)C(O)/C=C\C(C)C(O)/C(C)=C\C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)/C=C\CC(C(C)C(O)CCC(=O)NCCN2CCNCC2)OC1=O
InChIInChI=1S/C67H119N3O22/c1-37-14-10-11-18-51(77)43(7)61(84)38(2)15-12-16-40(4)66(89)90-56(42(6)52(78)22-23-59(82)69-26-29-70-27-24-68-25-28-70)19-13-17-46(72)31-47(73)33-53(79)44(8)62(85)45(9)54(80)34-48(74)32-49(75)35-55(81)57(30-41(5)60(83)39(3)20-21-50(37)76)91-67-65(88)64(87)63(86)58(36-71)92-67/h10,13-14,16-17,20-21,30,37-39,42-58,60-65,67-68,71-81,83-88H,11-12,15,18-19,22-29,31-36H2,1-9H3,(H,69,82)/b14-10-,17-13-,21-20-,40-16-,41-30-/t37?,38?,39?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58-,60?,61?,62?,63-,64+,65+,67+/m1/s1
InChIKeyLGQBSVCSFWKQEO-ZJLSGXFPSA-N
MW1318.69 g/mol
LogP-0.49
Rot. Bonds11

About 5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazin-1-ylethyl)hexanamide

5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazin-1-ylethyl)hexanamide (PubChem CID 10701640) has the molecular formula C67H119N3O22 and a molecular weight of 1318.69 g/mol. Its IUPAC name is 5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazin-1-ylethyl)hexanamide.

Molecular Properties

Compound Name5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazin-1-ylethyl)hexanamide
PubChem CID10701640
Molecular FormulaC67H119N3O22
Molecular Weight1318.69 g/mol
Exact Mass1317.83
IUPAC Name5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazin-1-ylethyl)hexanamide
SMILESC/C1=C/CCC(C)C(O)C(C)C(O)CC/C=C\C(C)C(O)/C=C\C(C)C(O)/C(C)=C\C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)/C=C\CC(C(C)C(O)CCC(=O)NCCN2CCNCC2)OC1=O
InChIInChI=1S/C67H119N3O22/c1-37-14-10-11-18-51(77)43(7)61(84)38(2)15-12-16-40(4)66(89)90-56(42(6)52(78)22-23-59(82)69-26-29-70-27-24-68-25-28-70)19-13-17-46(72)31-47(73)33-53(79)44(8)62(85)45(9)54(80)34-48(74)32-49(75)35-55(81)57(30-41(5)60(83)39(3)20-21-50(37)76)91-67-65(88)64(87)63(86)58(36-71)92-67/h10,13-14,16-17,20-21,30,37-39,42-58,60-65,67-68,71-81,83-88H,11-12,15,18-19,22-29,31-36H2,1-9H3,(H,69,82)/b14-10-,17-13-,21-20-,40-16-,41-30-/t37?,38?,39?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58-,60?,61?,62?,63-,64+,65+,67+/m1/s1
InChIKeyLGQBSVCSFWKQEO-ZJLSGXFPSA-N
XLogP-0.49
TPSA433.04 Ų
H-Bond Donors19
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001318.69
LogP ≤ 5-0.49
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazin-1-ylethyl)hexanamide with MolForge

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Related Compounds

N-(2-aminoethyl)-5-[6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxyhexanamide
CID 42617166
2-[(4R,5R)-5-[(6S,8S,10R,11S,12R,13S,14S,16S,18R,20S,21S,24R,25S,28S,29S,34S,35S,36R,37S)-6,8,10,11,12,14,16,20,24,28,34,36-dodecahydroxy-13,18,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxyhexyl]guanidine
CID 162905684
4-hydroxy-5-(6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl)hexanoic acid
CID 162927860
N-[[4-(aminomethyl)phenyl]methyl]-4-hydroxy-5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]hexanamide
CID 10582127
(7S,8S,9R,10R,15S,16R,19R,20R,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one
CID 163147485
N-(2-aminoethyl)-3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanamide
CID 10606144
(5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 163194197
(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-8-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 23634446
1-[2,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one
CID 102287479
(3E,5E,7R,8R,9E,13E,16S)-16-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-8-hydroxy-3,5,7-trimethyl-1-oxacyclohexadeca-3,5,9,13-tetraen-2-one
CID 163012703
8-[22,25-dihydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid
CID 162952509
(E,6R)-8-[(4Z,6Z,8E,16S,17E,25R,26S,27E,31E,34S,36R)-22,25-dihydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid
CID 162952511

Frequently Asked Questions

What is the IUPAC name of 5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazin-1-ylethyl)hexanamide?
The IUPAC name of 5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazin-1-ylethyl)hexanamide (CID 10701640) is 5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazin-1-ylethyl)hexanamide.
What is the SMILES notation for 5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazin-1-ylethyl)hexanamide?
The canonical SMILES for 5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazin-1-ylethyl)hexanamide is C/C1=C/CCC(C)C(O)C(C)C(O)CC/C=C\C(C)C(O)/C=C\C(C)C(O)/C(C)=C\C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)/C=C\CC(C(C)C(O)CCC(=O)NCCN2CCNCC2)OC1=O.
What is the InChIKey of 5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazin-1-ylethyl)hexanamide?
The InChIKey is LGQBSVCSFWKQEO-ZJLSGXFPSA-N. The full InChI is InChI=1S/C67H119N3O22/c1-37-14-10-11-18-51(77)43(7)61(84)38(2)15-12-16-40(4)66(89)90-56(42(6)52(78)22-23-59(82)69-26-29-70-27-24-68-25-28-70)19-13-17-46(72)31-47(73)33-53(79)44(8)62(85)45(9)54(80)34-48(74)32-49(75)35-55(81)57(30-41(5)60(83)39(3)20-21-50(37)76)91-67-65(88)64(87)63(86)58(36-71)92-67/h10,13-14,16-17,20-21,30,37-39,42-58,60-65,67-68,71-81,83-88H,11-12,15,18-19,22-29,31-36H2,1-9H3,(H,69,82)/b14-10-,17-13-,21-20-,40-16-,41-30-/t37?,38?,39?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58-,60?,61?,62?,63-,64+,65+,67+/m1/s1.
What are the key properties of 5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazin-1-ylethyl)hexanamide?
5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazin-1-ylethyl)hexanamide has a molecular weight of 1318.69 g/mol, XLogP of -0.49, 11 rotatable bonds, 19 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazin-1-ylethyl)hexanamide is sourced from PubChem (CID 10701640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).