[24-[9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-3-hydroxy-4,8,10-trimethyl-12-(2-oxoethylamino)dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] 2-(dimethylamino)-3-methoxypropanoate

C59H101N3O14 — CID 162800831

IUPAC[24-[9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-3-hydroxy-4,8,10-trimethyl-12-(2-oxoethylamino)dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] 2-(dimethylamino)-3-methoxypropanoate
SMILESCOCC(C(=O)OC1CC=CC=CC(=O)OC(C(C)C(O)C(C)CCC(OC(=O)C(C)N(C)C)C(C)C(OC(C)=O)C(C)C=CNCC=O)CC=CC(OC)CC(C)CC=C(C)C(OC)CCC(C)C(O)C1C)N(C)C
InChIInChI=1S/C59H101N3O14/c1-38-26-27-39(2)50(72-17)30-28-40(3)56(67)44(7)52(76-59(69)49(37-70-15)62(13)14)23-19-18-20-25-54(65)74-51(24-21-22-48(36-38)71-16)43(6)55(66)41(4)29-31-53(75-58(68)46(9)61(11)12)45(8)57(73-47(10)64)42(5)32-33-60-34-35-63/h18-22,25,27,32-33,35,38,40-46,48-53,55-57,60,66-67H,23-24,26,28-31,34,36-37H2,1-17H3
InChIKeyVNTKHLPFSHWMOB-UHFFFAOYSA-N
MW1076.46 g/mol
LogP7.44
Rot. Bonds24

About [24-[9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-3-hydroxy-4,8,10-trimethyl-12-(2-oxoethylamino)dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] 2-(dimethylamino)-3-methoxypropanoate

[24-[9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-3-hydroxy-4,8,10-trimethyl-12-(2-oxoethylamino)dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] 2-(dimethylamino)-3-methoxypropanoate (PubChem CID 162800831) has the molecular formula C59H101N3O14 and a molecular weight of 1076.46 g/mol. Its IUPAC name is [24-[9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-3-hydroxy-4,8,10-trimethyl-12-(2-oxoethylamino)dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] 2-(dimethylamino)-3-methoxypropanoate.

Molecular Properties

Compound Name[24-[9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-3-hydroxy-4,8,10-trimethyl-12-(2-oxoethylamino)dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] 2-(dimethylamino)-3-methoxypropanoate
PubChem CID162800831
Molecular FormulaC59H101N3O14
Molecular Weight1076.46 g/mol
Exact Mass1075.73
IUPAC Name[24-[9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-3-hydroxy-4,8,10-trimethyl-12-(2-oxoethylamino)dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] 2-(dimethylamino)-3-methoxypropanoate
SMILESCOCC(C(=O)OC1CC=CC=CC(=O)OC(C(C)C(O)C(C)CCC(OC(=O)C(C)N(C)C)C(C)C(OC(C)=O)C(C)C=CNCC=O)CC=CC(OC)CC(C)CC=C(C)C(OC)CCC(C)C(O)C1C)N(C)C
InChIInChI=1S/C59H101N3O14/c1-38-26-27-39(2)50(72-17)30-28-40(3)56(67)44(7)52(76-59(69)49(37-70-15)62(13)14)23-19-18-20-25-54(65)74-51(24-21-22-48(36-38)71-16)43(6)55(66)41(4)29-31-53(75-58(68)46(9)61(11)12)45(8)57(73-47(10)64)42(5)32-33-60-34-35-63/h18-22,25,27,32-33,35,38,40-46,48-53,55-57,60,66-67H,23-24,26,28-31,34,36-37H2,1-17H3
InChIKeyVNTKHLPFSHWMOB-UHFFFAOYSA-N
XLogP7.44
TPSA208.93 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.46
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [24-[9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-3-hydroxy-4,8,10-trimethyl-12-(2-oxoethylamino)dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] 2-(dimethylamino)-3-methoxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3E,5E,8R,9S,10R,11R,14R,15E,18S,20R,21E,24S)-24-[(E,2S,3S,4S,7R,8S,9R,10R)-9-acetyloxy-7-[(2S)-2-(dimethylamino)propanoyl]oxy-12-[formyl(methyl)amino]-3-hydroxy-4,8,10-trimethyldodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate
CID 162990072
[(3Z,5Z,8R,9S,10R,11R,14S,15Z,18R,20R,21Z,24S)-24-[(E,2S,3S,4S,7R,8S,9R,10R)-9-acetyloxy-7-[(2S)-2-(dimethylamino)propanoyl]oxy-12-[formyl(methyl)amino]-3-hydroxy-4,8,10-trimethyldodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate
CID 6441264
[(3E,5E,9S,10S,11R,14S,15E,18R,20R,21E,24S)-24-[(2S,3S,4S,7R,8S,9R,10R)-9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-3,12-dihydroxy-4,8,10-trimethyldodecan-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] 2-(dimethylamino)-3-methoxypropanoate
CID 177392264
[(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(E,2S,3S,4S,7R,8S,9R,10R)-9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-12-[formyl(methyl)amino]-3-hydroxy-4,8,10-trimethyldodec-11-en-2-yl]-8-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-10-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate
CID 165412446
[(E)-4-acetyloxy-11-[(4E,10E,20E,22E)-16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)propanoate
CID 10328516
[(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(2S,3S,4S)-3,5-dihydroxy-4-methylpentan-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,18-trimethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate
CID 10919653
[(E,2R,3S,6R,7S)-3-acetyloxy-7-hydroxy-6-methoxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
CID 26211058
(2S)-5-[[(2R)-3-[[(10S,11S,14R,16R,20R,21S,22S)-20-[(E,2S,3R,6R,7S,8S,9R)-8-acetyloxy-6-[(2S)-2,3-dimethoxypropanoyl]oxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethylundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
CID 162946973
(2S)-5-[[(2R)-3-[[20-[(E)-8-acetyloxy-6-(2,3-dimethoxypropanoyloxy)-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethylundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
CID 162946975
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-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
CID 10328022
N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,17R,19R)-17-hydroxy-3,5,7-trimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
CID 177407492

Frequently Asked Questions

What is the IUPAC name of [24-[9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-3-hydroxy-4,8,10-trimethyl-12-(2-oxoethylamino)dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] 2-(dimethylamino)-3-methoxypropanoate?
The IUPAC name of [24-[9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-3-hydroxy-4,8,10-trimethyl-12-(2-oxoethylamino)dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] 2-(dimethylamino)-3-methoxypropanoate (CID 162800831) is [24-[9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-3-hydroxy-4,8,10-trimethyl-12-(2-oxoethylamino)dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] 2-(dimethylamino)-3-methoxypropanoate.
What is the SMILES notation for [24-[9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-3-hydroxy-4,8,10-trimethyl-12-(2-oxoethylamino)dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] 2-(dimethylamino)-3-methoxypropanoate?
The canonical SMILES for [24-[9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-3-hydroxy-4,8,10-trimethyl-12-(2-oxoethylamino)dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] 2-(dimethylamino)-3-methoxypropanoate is COCC(C(=O)OC1CC=CC=CC(=O)OC(C(C)C(O)C(C)CCC(OC(=O)C(C)N(C)C)C(C)C(OC(C)=O)C(C)C=CNCC=O)CC=CC(OC)CC(C)CC=C(C)C(OC)CCC(C)C(O)C1C)N(C)C.
What is the InChIKey of [24-[9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-3-hydroxy-4,8,10-trimethyl-12-(2-oxoethylamino)dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] 2-(dimethylamino)-3-methoxypropanoate?
The InChIKey is VNTKHLPFSHWMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H101N3O14/c1-38-26-27-39(2)50(72-17)30-28-40(3)56(67)44(7)52(76-59(69)49(37-70-15)62(13)14)23-19-18-20-25-54(65)74-51(24-21-22-48(36-38)71-16)43(6)55(66)41(4)29-31-53(75-58(68)46(9)61(11)12)45(8)57(73-47(10)64)42(5)32-33-60-34-35-63/h18-22,25,27,32-33,35,38,40-46,48-53,55-57,60,66-67H,23-24,26,28-31,34,36-37H2,1-17H3.
What are the key properties of [24-[9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-3-hydroxy-4,8,10-trimethyl-12-(2-oxoethylamino)dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] 2-(dimethylamino)-3-methoxypropanoate?
[24-[9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-3-hydroxy-4,8,10-trimethyl-12-(2-oxoethylamino)dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] 2-(dimethylamino)-3-methoxypropanoate has a molecular weight of 1076.46 g/mol, XLogP of 7.44, 24 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [24-[9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-3-hydroxy-4,8,10-trimethyl-12-(2-oxoethylamino)dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] 2-(dimethylamino)-3-methoxypropanoate is sourced from PubChem (CID 162800831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).