1-O-butyl 4-O-[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (E)-but-2-enedioate

C46H82N2O15 — CID 170942298

IUPAC1-O-butyl 4-O-[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)O[C@@H]1[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)N(C)C[C@@H](C)CC2(C)O)O[C@@H](C)C[C@H]1N(C)C
InChIInChI=1S/C46H82N2O15/c1-16-18-21-57-34(49)19-20-35(50)61-38-32(47(12)13)22-27(4)58-43(38)63-41-28(5)37(62-36-24-45(10,56-15)40(52)31(8)59-36)29(6)42(53)60-33(17-2)46(11,55)39(51)30(7)48(14)25-26(3)23-44(41,9)54/h19-20,26-33,36-41,43,51-52,54-55H,16-18,21-25H2,1-15H3/b20-19+/t26-,27-,28+,29-,30-,31-,32+,33-,36-,37+,38-,39-,40-,41-,43+,44?,45+,46-/m0/s1
InChIKeyNGMFAKCZTYAPGD-JURKDYONSA-N
MW903.16 g/mol
LogP3.35
Rot. Bonds13

About 1-O-butyl 4-O-[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (E)-but-2-enedioate

1-O-butyl 4-O-[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (E)-but-2-enedioate (PubChem CID 170942298) has the molecular formula C46H82N2O15 and a molecular weight of 903.16 g/mol. Its IUPAC name is 1-O-butyl 4-O-[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (E)-but-2-enedioate
PubChem CID170942298
Molecular FormulaC46H82N2O15
Molecular Weight903.16 g/mol
Exact Mass902.57
IUPAC Name1-O-butyl 4-O-[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)O[C@@H]1[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)N(C)C[C@@H](C)CC2(C)O)O[C@@H](C)C[C@H]1N(C)C
InChIInChI=1S/C46H82N2O15/c1-16-18-21-57-34(49)19-20-35(50)61-38-32(47(12)13)22-27(4)58-43(38)63-41-28(5)37(62-36-24-45(10,56-15)40(52)31(8)59-36)29(6)42(53)60-33(17-2)46(11,55)39(51)30(7)48(14)25-26(3)23-44(41,9)54/h19-20,26-33,36-41,43,51-52,54-55H,16-18,21-25H2,1-15H3/b20-19+/t26-,27-,28+,29-,30-,31-,32+,33-,36-,37+,38-,39-,40-,41-,43+,44?,45+,46-/m0/s1
InChIKeyNGMFAKCZTYAPGD-JURKDYONSA-N
XLogP3.35
TPSA212.45 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.16
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-butyl 4-O-[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (E)-but-2-enedioate with MolForge

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Related Compounds

(E)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxy-4-oxobut-2-enoic acid
CID 71766739
4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 167531335
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (2S)-2-hydroxypropanoate
CID 165173035
2-bromoethyl [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate
CID 154623859
(2R,3S,4R,5R,8R,10R,12S,14R)-11-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 84819053
(2R,3S,4S,5R,8R,10R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 131887698
(2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 90489754
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 11029030
(3S,4R,5R,10R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 11969951
(2S,3S,4R,5S,8S,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 22869773
(2R,3S,4S,5S,8R,10S,11R,12S,13S,14S)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 159644380
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71066582

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (E)-but-2-enedioate?
The IUPAC name of 1-O-butyl 4-O-[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (E)-but-2-enedioate (CID 170942298) is 1-O-butyl 4-O-[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-butyl 4-O-[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-butyl 4-O-[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (E)-but-2-enedioate is CCCCOC(=O)/C=C/C(=O)O[C@@H]1[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)N(C)C[C@@H](C)CC2(C)O)O[C@@H](C)C[C@H]1N(C)C.
What is the InChIKey of 1-O-butyl 4-O-[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (E)-but-2-enedioate?
The InChIKey is NGMFAKCZTYAPGD-JURKDYONSA-N. The full InChI is InChI=1S/C46H82N2O15/c1-16-18-21-57-34(49)19-20-35(50)61-38-32(47(12)13)22-27(4)58-43(38)63-41-28(5)37(62-36-24-45(10,56-15)40(52)31(8)59-36)29(6)42(53)60-33(17-2)46(11,55)39(51)30(7)48(14)25-26(3)23-44(41,9)54/h19-20,26-33,36-41,43,51-52,54-55H,16-18,21-25H2,1-15H3/b20-19+/t26-,27-,28+,29-,30-,31-,32+,33-,36-,37+,38-,39-,40-,41-,43+,44?,45+,46-/m0/s1.
What are the key properties of 1-O-butyl 4-O-[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (E)-but-2-enedioate?
1-O-butyl 4-O-[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (E)-but-2-enedioate has a molecular weight of 903.16 g/mol, XLogP of 3.35, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (E)-but-2-enedioate is sourced from PubChem (CID 170942298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).