[(E,3R,4R,5S,6R,9S,10S,11S)-4-acetyloxy-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17R,18R,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] (2S)-2-(dimethylamino)propanoate

C53H90N2O12 — CID 11768221

IUPAC[(E,3R,4R,5S,6R,9S,10S,11S)-4-acetyloxy-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17R,18R,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] (2S)-2-(dimethylamino)propanoate
SMILESCO[C@H]1CC[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)C/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)/C=C/N(C)C=O)C/C=C/[C@H](OC)C[C@H](C)C/C=C/1C
InChIInChI=1S/C53H90N2O12/c1-34-24-25-35(2)46(64-15)28-26-36(3)50(60)39(6)45(58)21-17-16-18-23-49(59)66-47(22-19-20-44(32-34)63-14)40(7)51(61)37(4)27-29-48(67-53(62)42(9)54(11)12)41(8)52(65-43(10)57)38(5)30-31-55(13)33-56/h16-20,23,25,30-31,33-34,36-42,44-48,50-52,58,60-61H,21-22,24,26-29,32H2,1-15H3/b17-16+,20-19+,23-18+,31-30+,35-25+/t34-,36-,37+,38-,39-,40-,41+,42+,44+,45-,46+,47+,48-,50-,51+,52-/m1/s1
InChIKeyBBBHWFQBKKSMGH-UJRWMHDHSA-N
MW947.30 g/mol
LogP7.61
Rot. Bonds18

About [(E,3R,4R,5S,6R,9S,10S,11S)-4-acetyloxy-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17R,18R,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] (2S)-2-(dimethylamino)propanoate

[(E,3R,4R,5S,6R,9S,10S,11S)-4-acetyloxy-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17R,18R,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] (2S)-2-(dimethylamino)propanoate (PubChem CID 11768221) has the molecular formula C53H90N2O12 and a molecular weight of 947.30 g/mol. Its IUPAC name is [(E,3R,4R,5S,6R,9S,10S,11S)-4-acetyloxy-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17R,18R,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] (2S)-2-(dimethylamino)propanoate.

Molecular Properties

Compound Name[(E,3R,4R,5S,6R,9S,10S,11S)-4-acetyloxy-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17R,18R,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] (2S)-2-(dimethylamino)propanoate
PubChem CID11768221
Molecular FormulaC53H90N2O12
Molecular Weight947.30 g/mol
Exact Mass946.65
IUPAC Name[(E,3R,4R,5S,6R,9S,10S,11S)-4-acetyloxy-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17R,18R,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] (2S)-2-(dimethylamino)propanoate
SMILESCO[C@H]1CC[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)C/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)/C=C/N(C)C=O)C/C=C/[C@H](OC)C[C@H](C)C/C=C/1C
InChIInChI=1S/C53H90N2O12/c1-34-24-25-35(2)46(64-15)28-26-36(3)50(60)39(6)45(58)21-17-16-18-23-49(59)66-47(22-19-20-44(32-34)63-14)40(7)51(61)37(4)27-29-48(67-53(62)42(9)54(11)12)41(8)52(65-43(10)57)38(5)30-31-55(13)33-56/h16-20,23,25,30-31,33-34,36-42,44-48,50-52,58,60-61H,21-22,24,26-29,32H2,1-15H3/b17-16+,20-19+,23-18+,31-30+,35-25+/t34-,36-,37+,38-,39-,40-,41+,42+,44+,45-,46+,47+,48-,50-,51+,52-/m1/s1
InChIKeyBBBHWFQBKKSMGH-UJRWMHDHSA-N
XLogP7.61
TPSA181.60 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.30
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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 [(E,3R,4R,5S,6R,9S,10S,11S)-4-acetyloxy-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17R,18R,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] (2S)-2-(dimethylamino)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R,5S,6R,9S,10S,11S)-4-acetyloxy-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17R,18R,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] (2S)-2-(dimethylamino)propanoate?
The IUPAC name of [(E,3R,4R,5S,6R,9S,10S,11S)-4-acetyloxy-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17R,18R,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] (2S)-2-(dimethylamino)propanoate (CID 11768221) is [(E,3R,4R,5S,6R,9S,10S,11S)-4-acetyloxy-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17R,18R,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] (2S)-2-(dimethylamino)propanoate.
What is the SMILES notation for [(E,3R,4R,5S,6R,9S,10S,11S)-4-acetyloxy-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17R,18R,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] (2S)-2-(dimethylamino)propanoate?
The canonical SMILES for [(E,3R,4R,5S,6R,9S,10S,11S)-4-acetyloxy-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17R,18R,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] (2S)-2-(dimethylamino)propanoate is CO[C@H]1CC[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)C/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)/C=C/N(C)C=O)C/C=C/[C@H](OC)C[C@H](C)C/C=C/1C.
What is the InChIKey of [(E,3R,4R,5S,6R,9S,10S,11S)-4-acetyloxy-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17R,18R,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] (2S)-2-(dimethylamino)propanoate?
The InChIKey is BBBHWFQBKKSMGH-UJRWMHDHSA-N. The full InChI is InChI=1S/C53H90N2O12/c1-34-24-25-35(2)46(64-15)28-26-36(3)50(60)39(6)45(58)21-17-16-18-23-49(59)66-47(22-19-20-44(32-34)63-14)40(7)51(61)37(4)27-29-48(67-53(62)42(9)54(11)12)41(8)52(65-43(10)57)38(5)30-31-55(13)33-56/h16-20,23,25,30-31,33-34,36-42,44-48,50-52,58,60-61H,21-22,24,26-29,32H2,1-15H3/b17-16+,20-19+,23-18+,31-30+,35-25+/t34-,36-,37+,38-,39-,40-,41+,42+,44+,45-,46+,47+,48-,50-,51+,52-/m1/s1.
What are the key properties of [(E,3R,4R,5S,6R,9S,10S,11S)-4-acetyloxy-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17R,18R,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] (2S)-2-(dimethylamino)propanoate?
[(E,3R,4R,5S,6R,9S,10S,11S)-4-acetyloxy-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17R,18R,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] (2S)-2-(dimethylamino)propanoate has a molecular weight of 947.30 g/mol, XLogP of 7.61, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R,5S,6R,9S,10S,11S)-4-acetyloxy-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17R,18R,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] (2S)-2-(dimethylamino)propanoate is sourced from PubChem (CID 11768221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).