[(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)acetyl]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] 2-(dimethylamino)-3-methoxypropanoate

C58H99N3O14 — CID 57328376

IUPAC[(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)acetyl]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] 2-(dimethylamino)-3-methoxypropanoate
SMILESCOCC(C(=O)O[C@@H]1C/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)CN(C)C)[C@H](C)[C@H](OC(C)=O)C(C)/C=C/N(C)C=O)C/C=C/[C@H](OC)C[C@H](C)C/C=C(\C)[C@@H](OC)CC[C@@H](C)[C@@H](O)[C@@H]1C)N(C)C
InChIInChI=1S/C58H99N3O14/c1-38-26-27-39(2)49(71-17)30-28-40(3)56(67)44(7)51(75-58(68)48(36-69-15)60(12)13)23-19-18-20-25-53(64)73-50(24-21-22-47(34-38)70-16)43(6)55(66)41(4)29-31-52(74-54(65)35-59(10)11)45(8)57(72-46(9)63)42(5)32-33-61(14)37-62/h18-22,25,27,32-33,37-38,40-45,47-52,55-57,66-67H,23-24,26,28-31,34-36H2,1-17H3/b19-18+,22-21+,25-20+,33-32+,39-27+/t38-,40-,41+,42?,43-,44-,45+,47+,48?,49+,50+,51-,52-,55+,56-,57-/m1/s1
InChIKeyFROXDOCCUKZPLO-CAJWDQJOSA-N
MW1062.44 g/mol
LogP7.35
Rot. Bonds23

About [(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)acetyl]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] 2-(dimethylamino)-3-methoxypropanoate

[(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)acetyl]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] 2-(dimethylamino)-3-methoxypropanoate (PubChem CID 57328376) has the molecular formula C58H99N3O14 and a molecular weight of 1062.44 g/mol. Its IUPAC name is [(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)acetyl]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] 2-(dimethylamino)-3-methoxypropanoate.

Molecular Properties

Compound Name[(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)acetyl]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] 2-(dimethylamino)-3-methoxypropanoate
PubChem CID57328376
Molecular FormulaC58H99N3O14
Molecular Weight1062.44 g/mol
Exact Mass1061.71
IUPAC Name[(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)acetyl]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] 2-(dimethylamino)-3-methoxypropanoate
SMILESCOCC(C(=O)O[C@@H]1C/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)CN(C)C)[C@H](C)[C@H](OC(C)=O)C(C)/C=C/N(C)C=O)C/C=C/[C@H](OC)C[C@H](C)C/C=C(\C)[C@@H](OC)CC[C@@H](C)[C@@H](O)[C@@H]1C)N(C)C
InChIInChI=1S/C58H99N3O14/c1-38-26-27-39(2)49(71-17)30-28-40(3)56(67)44(7)51(75-58(68)48(36-69-15)60(12)13)23-19-18-20-25-53(64)73-50(24-21-22-47(34-38)70-16)43(6)55(66)41(4)29-31-52(74-54(65)35-59(10)11)45(8)57(72-46(9)63)42(5)32-33-61(14)37-62/h18-22,25,27,32-33,37-38,40-45,47-52,55-57,66-67H,23-24,26,28-31,34-36H2,1-17H3/b19-18+,22-21+,25-20+,33-32+,39-27+/t38-,40-,41+,42?,43-,44-,45+,47+,48?,49+,50+,51-,52-,55+,56-,57-/m1/s1
InChIKeyFROXDOCCUKZPLO-CAJWDQJOSA-N
XLogP7.35
TPSA200.14 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.44
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(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)acetyl]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] 2-(dimethylamino)-3-methoxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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)acetyl]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] 2-(dimethylamino)-3-methoxypropanoate?
The IUPAC name of [(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)acetyl]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] 2-(dimethylamino)-3-methoxypropanoate (CID 57328376) is [(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)acetyl]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] 2-(dimethylamino)-3-methoxypropanoate.
What is the SMILES notation for [(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)acetyl]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] 2-(dimethylamino)-3-methoxypropanoate?
The canonical SMILES for [(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)acetyl]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] 2-(dimethylamino)-3-methoxypropanoate is COCC(C(=O)O[C@@H]1C/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)CN(C)C)[C@H](C)[C@H](OC(C)=O)C(C)/C=C/N(C)C=O)C/C=C/[C@H](OC)C[C@H](C)C/C=C(\C)[C@@H](OC)CC[C@@H](C)[C@@H](O)[C@@H]1C)N(C)C.
What is the InChIKey of [(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)acetyl]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] 2-(dimethylamino)-3-methoxypropanoate?
The InChIKey is FROXDOCCUKZPLO-CAJWDQJOSA-N. The full InChI is InChI=1S/C58H99N3O14/c1-38-26-27-39(2)49(71-17)30-28-40(3)56(67)44(7)51(75-58(68)48(36-69-15)60(12)13)23-19-18-20-25-53(64)73-50(24-21-22-47(34-38)70-16)43(6)55(66)41(4)29-31-52(74-54(65)35-59(10)11)45(8)57(72-46(9)63)42(5)32-33-61(14)37-62/h18-22,25,27,32-33,37-38,40-45,47-52,55-57,66-67H,23-24,26,28-31,34-36H2,1-17H3/b19-18+,22-21+,25-20+,33-32+,39-27+/t38-,40-,41+,42?,43-,44-,45+,47+,48?,49+,50+,51-,52-,55+,56-,57-/m1/s1.
What are the key properties of [(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)acetyl]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] 2-(dimethylamino)-3-methoxypropanoate?
[(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)acetyl]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] 2-(dimethylamino)-3-methoxypropanoate has a molecular weight of 1062.44 g/mol, XLogP of 7.35, 23 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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)acetyl]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] 2-(dimethylamino)-3-methoxypropanoate is sourced from PubChem (CID 57328376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).