[(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

C57H100N2O14 — CID 177392264

IUPAC[(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
SMILESCOCC(C(=O)OC1C/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)C(C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)CCO)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/C57H100N2O14/c1-36-26-27-37(2)48(69-17)30-28-38(3)54(64)42(7)50(73-57(66)47(35-67-15)59(13)14)23-19-18-20-25-52(62)71-49(24-21-22-46(34-36)68-16)41(6)53(63)39(4)29-31-51(72-56(65)44(9)58(11)12)43(8)55(70-45(10)61)40(5)32-33-60/h18-22,25,27,36,38-44,46-51,53-55,60,63-64H,23-24,26,28-35H2,1-17H3/b19-18+,22-21+,25-20+,37-27+/t36-,38-,39+,40-,41-,42-,43+,44?,46+,47?,48+,49+,50?,51-,53+,54+,55-/m1/s1
InChIKeyXLJJUFCWBFLJPZ-KEHWPMBWSA-N
MW1037.43 g/mol
LogP7.52
Rot. Bonds22

About [(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

[(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 (PubChem CID 177392264) has the molecular formula C57H100N2O14 and a molecular weight of 1037.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID177392264
Molecular FormulaC57H100N2O14
Molecular Weight1037.43 g/mol
Exact Mass1036.72
IUPAC Name[(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
SMILESCOCC(C(=O)OC1C/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)C(C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)CCO)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/C57H100N2O14/c1-36-26-27-37(2)48(69-17)30-28-38(3)54(64)42(7)50(73-57(66)47(35-67-15)59(13)14)23-19-18-20-25-52(62)71-49(24-21-22-46(34-36)68-16)41(6)53(63)39(4)29-31-51(72-56(65)44(9)58(11)12)43(8)55(70-45(10)61)40(5)32-33-60/h18-22,25,27,36,38-44,46-51,53-55,60,63-64H,23-24,26,28-35H2,1-17H3/b19-18+,22-21+,25-20+,37-27+/t36-,38-,39+,40-,41-,42-,43+,44?,46+,47?,48+,49+,50?,51-,53+,54+,55-/m1/s1
InChIKeyXLJJUFCWBFLJPZ-KEHWPMBWSA-N
XLogP7.52
TPSA200.06 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.43
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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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
[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
[(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
(1R,3S,5E,7E,11S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-hexahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
CID 139292006
[(2R,3S,4R,5S)-4,5-dimethoxy-2-[[(1R,3S,7E,11S,13R,15S,16S,17S,19S,23R,25S,27Z,33S,35R,37S,38S,39S,41S)-13,15,35,37-tetrahydroxy-25-[(2R,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy]oxan-3-yl] (2R)-2,3-dihydroxypropanoate
CID 167845146
(4Z,6R,7Z,9Z,11Z,14R,15Z,17Z,19Z,22R)-22-[(2S,3R,4R,7S)-3,7-dihydroxy-4-methyldecan-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione
CID 162816196
[(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
[(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate
CID 100981352
(1S,3S,4S,5S,7R,10E,12E,15S,17R,21S,23S,24S,25S,27S,30E,32E,35S,37R)-5,15,25,35-tetrahydroxy-7-[(2R,3R,4S,6S)-3-hydroxy-8-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4,6-dimethyloctan-2-yl]-3,23-dimethoxy-4,12,24,32-tetramethyl-27-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonyl]-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-10,12,18,30,32,38-hexaene-9,29-dione
CID 10057310

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COCC(C(=O)OC1C/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)C(C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)CCO)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,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?
The InChIKey is XLJJUFCWBFLJPZ-KEHWPMBWSA-N. The full InChI is InChI=1S/C57H100N2O14/c1-36-26-27-37(2)48(69-17)30-28-38(3)54(64)42(7)50(73-57(66)47(35-67-15)59(13)14)23-19-18-20-25-52(62)71-49(24-21-22-46(34-36)68-16)41(6)53(63)39(4)29-31-51(72-56(65)44(9)58(11)12)43(8)55(70-45(10)61)40(5)32-33-60/h18-22,25,27,36,38-44,46-51,53-55,60,63-64H,23-24,26,28-35H2,1-17H3/b19-18+,22-21+,25-20+,37-27+/t36-,38-,39+,40-,41-,42-,43+,44?,46+,47?,48+,49+,50?,51-,53+,54+,55-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1037.43 g/mol, XLogP of 7.52, 22 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 177392264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).