N-[(2S,3S,4S,6S)-6-[(2R,3R,4R)-6-[(3R,10'E,12'S,14'E,16'E,21'E,24'S)-24'-hydroxy-21'-hydroxyimino-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide

C49H72N2O14 — CID 11535284

IUPACN-[(2S,3S,4S,6S)-6-[(2R,3R,4R)-6-[(3R,10'E,12'S,14'E,16'E,21'E,24'S)-24'-hydroxy-21'-hydroxyimino-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide
SMILESCO[C@H]1C[C@H](O[C@@H]2[C@@H](C)OC(O[C@@H]3/C(C)=C/CC4CC(CC5(C=C[C@@H](C)C(C(C)C)O5)O4)OC(=O)C4C=C(C)/C(=N\O)C5OC/C(=C\C=C\C3C)[C@@]45O)C[C@H]2OC)O[C@@H](C)[C@@H]1NC(C)=O
InChIInChI=1S/C49H72N2O14/c1-25(2)43-28(5)17-18-48(65-43)23-35-20-34(64-48)16-15-27(4)44(26(3)13-12-14-33-24-58-46-41(51-55)29(6)19-36(47(53)61-35)49(33,46)54)62-40-22-38(57-11)45(31(8)60-40)63-39-21-37(56-10)42(30(7)59-39)50-32(9)52/h12-15,17-19,25-26,28,30-31,34-40,42-46,54-55H,16,20-24H2,1-11H3,(H,50,52)/b13-12+,27-15+,33-14+,51-41+/t26?,28-,30+,31-,34?,35?,36?,37+,38-,39+,40?,42+,43?,44+,45-,46?,48?,49-/m1/s1
InChIKeyIVZXROSISXXUKF-JOZLFQPJSA-N
MW913.11 g/mol
LogP5.60
Rot. Bonds8

About N-[(2S,3S,4S,6S)-6-[(2R,3R,4R)-6-[(3R,10'E,12'S,14'E,16'E,21'E,24'S)-24'-hydroxy-21'-hydroxyimino-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide

N-[(2S,3S,4S,6S)-6-[(2R,3R,4R)-6-[(3R,10'E,12'S,14'E,16'E,21'E,24'S)-24'-hydroxy-21'-hydroxyimino-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide (PubChem CID 11535284) has the molecular formula C49H72N2O14 and a molecular weight of 913.11 g/mol. Its IUPAC name is N-[(2S,3S,4S,6S)-6-[(2R,3R,4R)-6-[(3R,10'E,12'S,14'E,16'E,21'E,24'S)-24'-hydroxy-21'-hydroxyimino-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4S,6S)-6-[(2R,3R,4R)-6-[(3R,10'E,12'S,14'E,16'E,21'E,24'S)-24'-hydroxy-21'-hydroxyimino-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide
PubChem CID11535284
Molecular FormulaC49H72N2O14
Molecular Weight913.11 g/mol
Exact Mass912.50
IUPAC NameN-[(2S,3S,4S,6S)-6-[(2R,3R,4R)-6-[(3R,10'E,12'S,14'E,16'E,21'E,24'S)-24'-hydroxy-21'-hydroxyimino-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide
SMILESCO[C@H]1C[C@H](O[C@@H]2[C@@H](C)OC(O[C@@H]3/C(C)=C/CC4CC(CC5(C=C[C@@H](C)C(C(C)C)O5)O4)OC(=O)C4C=C(C)/C(=N\O)C5OC/C(=C\C=C\C3C)[C@@]45O)C[C@H]2OC)O[C@@H](C)[C@@H]1NC(C)=O
InChIInChI=1S/C49H72N2O14/c1-25(2)43-28(5)17-18-48(65-43)23-35-20-34(64-48)16-15-27(4)44(26(3)13-12-14-33-24-58-46-41(51-55)29(6)19-36(47(53)61-35)49(33,46)54)62-40-22-38(57-11)45(31(8)60-40)63-39-21-37(56-10)42(30(7)59-39)50-32(9)52/h12-15,17-19,25-26,28,30-31,34-40,42-46,54-55H,16,20-24H2,1-11H3,(H,50,52)/b13-12+,27-15+,33-14+,51-41+/t26?,28-,30+,31-,34?,35?,36?,37+,38-,39+,40?,42+,43?,44+,45-,46?,48?,49-/m1/s1
InChIKeyIVZXROSISXXUKF-JOZLFQPJSA-N
XLogP5.60
TPSA191.29 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.11
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2S,3S,4S,6S)-6-[(2R,3R,4R)-6-[(3R,10'E,12'S,14'E,16'E,21'E,24'S)-24'-hydroxy-21'-hydroxyimino-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2S,3R,4R,6S)-6-[(2S,3R,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide
CID 3086611
N-[6-[6-[(10'E,14'E,16'E)-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide
CID 24871486
N-[(2S,3S,4S,6R)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide
CID 56841759
N-[(2S,3R,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide;N-[(2S,3R,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide;propane-1,2-diol
CID 88532542
(1'R,2S,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-24'-hydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 162845362
(2R,3S,6S,10'Z,12'S,13'S,14'E,16'Z,21'R,24'R)-21',24'-dihydroxy-12'-[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 162877098
benzoic acid;(10'E,14'E,16'E)-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 10170305
benzoic acid;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 87647037
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'S,24'S)-2-[(2S)-butan-2-yl]-24'-hydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2',21'-dione
CID 163024384
(2R,6S,10'E,14'E,16'E)-2-butan-2-yl-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 158214139
(1'R,2R,3S,4'S,6S,8'R,10'E,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2S,4R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 54579876
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-2-cyclohexyl-24'-hydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21'-methoxyimino-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 153317600

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S,6S)-6-[(2R,3R,4R)-6-[(3R,10'E,12'S,14'E,16'E,21'E,24'S)-24'-hydroxy-21'-hydroxyimino-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3S,4S,6S)-6-[(2R,3R,4R)-6-[(3R,10'E,12'S,14'E,16'E,21'E,24'S)-24'-hydroxy-21'-hydroxyimino-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide (CID 11535284) is N-[(2S,3S,4S,6S)-6-[(2R,3R,4R)-6-[(3R,10'E,12'S,14'E,16'E,21'E,24'S)-24'-hydroxy-21'-hydroxyimino-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,4S,6S)-6-[(2R,3R,4R)-6-[(3R,10'E,12'S,14'E,16'E,21'E,24'S)-24'-hydroxy-21'-hydroxyimino-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,4S,6S)-6-[(2R,3R,4R)-6-[(3R,10'E,12'S,14'E,16'E,21'E,24'S)-24'-hydroxy-21'-hydroxyimino-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide is CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)OC(O[C@@H]3/C(C)=C/CC4CC(CC5(C=C[C@@H](C)C(C(C)C)O5)O4)OC(=O)C4C=C(C)/C(=N\O)C5OC/C(=C\C=C\C3C)[C@@]45O)C[C@H]2OC)O[C@@H](C)[C@@H]1NC(C)=O.
What is the InChIKey of N-[(2S,3S,4S,6S)-6-[(2R,3R,4R)-6-[(3R,10'E,12'S,14'E,16'E,21'E,24'S)-24'-hydroxy-21'-hydroxyimino-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide?
The InChIKey is IVZXROSISXXUKF-JOZLFQPJSA-N. The full InChI is InChI=1S/C49H72N2O14/c1-25(2)43-28(5)17-18-48(65-43)23-35-20-34(64-48)16-15-27(4)44(26(3)13-12-14-33-24-58-46-41(51-55)29(6)19-36(47(53)61-35)49(33,46)54)62-40-22-38(57-11)45(31(8)60-40)63-39-21-37(56-10)42(30(7)59-39)50-32(9)52/h12-15,17-19,25-26,28,30-31,34-40,42-46,54-55H,16,20-24H2,1-11H3,(H,50,52)/b13-12+,27-15+,33-14+,51-41+/t26?,28-,30+,31-,34?,35?,36?,37+,38-,39+,40?,42+,43?,44+,45-,46?,48?,49-/m1/s1.
What are the key properties of N-[(2S,3S,4S,6S)-6-[(2R,3R,4R)-6-[(3R,10'E,12'S,14'E,16'E,21'E,24'S)-24'-hydroxy-21'-hydroxyimino-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide?
N-[(2S,3S,4S,6S)-6-[(2R,3R,4R)-6-[(3R,10'E,12'S,14'E,16'E,21'E,24'S)-24'-hydroxy-21'-hydroxyimino-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide has a molecular weight of 913.11 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S,6S)-6-[(2R,3R,4R)-6-[(3R,10'E,12'S,14'E,16'E,21'E,24'S)-24'-hydroxy-21'-hydroxyimino-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide is sourced from PubChem (CID 11535284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).