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

C63H112N2O22 — CID 42617166

IUPACN-(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
SMILESCC1=CCCC(C)C(O)C(C)C(O)CCC=CC(C)C(O)C=CC(C)C(O)C(C)=CC(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=CCC(C(C)C(O)CCC(=O)NCCN)OC1=O
InChIInChI=1S/C63H112N2O22/c1-33-14-10-11-18-47(72)39(7)57(79)34(2)15-12-16-36(4)62(84)85-52(38(6)48(73)22-23-55(77)65-25-24-64)19-13-17-42(67)27-43(68)29-49(74)40(8)58(80)41(9)50(75)30-44(69)28-45(70)31-51(76)53(26-37(5)56(78)35(3)20-21-46(33)71)86-63-61(83)60(82)59(81)54(32-66)87-63/h10,13-14,16-17,20-21,26,33-35,38-54,56-61,63,66-76,78-83H,11-12,15,18-19,22-25,27-32,64H2,1-9H3,(H,65,77)/t33?,34?,35?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54-,56?,57?,58?,59-,60+,61+,63+/m1/s1
InChIKeyYQDMDLQYXBRTPZ-XYUWVOGSSA-N
MW1249.58 g/mol
LogP-0.44
Rot. Bonds10

About 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

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 (PubChem CID 42617166) has the molecular formula C63H112N2O22 and a molecular weight of 1249.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID42617166
Molecular FormulaC63H112N2O22
Molecular Weight1249.58 g/mol
Exact Mass1248.77
IUPAC NameN-(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
SMILESCC1=CCCC(C)C(O)C(C)C(O)CCC=CC(C)C(O)C=CC(C)C(O)C(C)=CC(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=CCC(C(C)C(O)CCC(=O)NCCN)OC1=O
InChIInChI=1S/C63H112N2O22/c1-33-14-10-11-18-47(72)39(7)57(79)34(2)15-12-16-36(4)62(84)85-52(38(6)48(73)22-23-55(77)65-25-24-64)19-13-17-42(67)27-43(68)29-49(74)40(8)58(80)41(9)50(75)30-44(69)28-45(70)31-51(76)53(26-37(5)56(78)35(3)20-21-46(33)71)86-63-61(83)60(82)59(81)54(32-66)87-63/h10,13-14,16-17,20-21,26,33-35,38-54,56-61,63,66-76,78-83H,11-12,15,18-19,22-25,27-32,64H2,1-9H3,(H,65,77)/t33?,34?,35?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54-,56?,57?,58?,59-,60+,61+,63+/m1/s1
InChIKeyYQDMDLQYXBRTPZ-XYUWVOGSSA-N
XLogP-0.44
TPSA443.79 Ų
H-Bond Donors19
H-Bond Acceptors23
Rotatable Bonds10
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.58
LogP ≤ 5-0.44
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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-[[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
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-(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
(2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide
CID 135337844
N-(2-aminoethyl)-8-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonanamide
CID 18609356
N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(11E,19E,21E)-17-[14-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,8,12-trihydroxy-7,9,13-trimethylpentadecyl]-1,7,9,13,23,25,27,33,34-nonahydroxy-4,14,18,24,30-pentamethyl-15-oxo-29-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-2-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide
CID 10034561
N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-6-[[(11E,19E,21E)-17-[14-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,8,12-trihydroxy-7,9,13-trimethylpentadecyl]-1,7,9,13,23,25,27,33,34-nonahydroxy-4,14,18,24,30-pentamethyl-15-oxo-29-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,19,21-trien-3-yl]oxy]-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide
CID 10261032
N-(2-aminoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 10664588
2-[[(2S)-5-[2-[3-[acetyl-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid
CID 10557893

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CCCC(C)C(O)C(C)C(O)CCC=CC(C)C(O)C=CC(C)C(O)C(C)=CC(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=CCC(C(C)C(O)CCC(=O)NCCN)OC1=O.
What is the InChIKey of 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?
The InChIKey is YQDMDLQYXBRTPZ-XYUWVOGSSA-N. The full InChI is InChI=1S/C63H112N2O22/c1-33-14-10-11-18-47(72)39(7)57(79)34(2)15-12-16-36(4)62(84)85-52(38(6)48(73)22-23-55(77)65-25-24-64)19-13-17-42(67)27-43(68)29-49(74)40(8)58(80)41(9)50(75)30-44(69)28-45(70)31-51(76)53(26-37(5)56(78)35(3)20-21-46(33)71)86-63-61(83)60(82)59(81)54(32-66)87-63/h10,13-14,16-17,20-21,26,33-35,38-54,56-61,63,66-76,78-83H,11-12,15,18-19,22-25,27-32,64H2,1-9H3,(H,65,77)/t33?,34?,35?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54-,56?,57?,58?,59-,60+,61+,63+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1249.58 g/mol, XLogP of -0.44, 10 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42617166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).