[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] benzoate

C37H62N2O10 — CID 172652662

IUPAC[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] benzoate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)C(C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C37H62N2O10/c1-12-28-37(8,45)31(41)25(6)39(11)20-21(2)19-36(7,44)32(23(4)29(40)24(5)33(42)47-28)49-35-30(27(38(9)10)18-22(3)46-35)48-34(43)26-16-14-13-15-17-26/h13-17,21-25,27-32,35,40-41,44-45H,12,18-20H2,1-11H3/t21-,22-,23?,24-,25-,27+,28-,29+,30-,31-,32?,35+,36-,37-/m1/s1
InChIKeyBQSTXYPXJZXZNU-ZFPBGXABSA-N
MW694.91 g/mol
LogP2.84
Rot. Bonds6

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] benzoate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] benzoate (PubChem CID 172652662) has the molecular formula C37H62N2O10 and a molecular weight of 694.91 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] benzoate
PubChem CID172652662
Molecular FormulaC37H62N2O10
Molecular Weight694.91 g/mol
Exact Mass694.44
IUPAC Name[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] benzoate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)C(C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C37H62N2O10/c1-12-28-37(8,45)31(41)25(6)39(11)20-21(2)19-36(7,44)32(23(4)29(40)24(5)33(42)47-28)49-35-30(27(38(9)10)18-22(3)46-35)48-34(43)26-16-14-13-15-17-26/h13-17,21-25,27-32,35,40-41,44-45H,12,18-20H2,1-11H3/t21-,22-,23?,24-,25-,27+,28-,29+,30-,31-,32?,35+,36-,37-/m1/s1
InChIKeyBQSTXYPXJZXZNU-ZFPBGXABSA-N
XLogP2.84
TPSA158.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.91
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate
CID 56961958
[(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-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl] pyridine-4-carboxylate
CID 177419974
11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 175690854
(3S,4S,5S,8R,10S,11R,13S)-11-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 117065597
1-cyclopropyl-3-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-phenoxyoxan-4-yl]-1,3-dimethylurea
CID 166519856
[(2S,3R,4S,6R)-2-[[(1R,4R,6R,7R,8S,9S,10R,13R,14R,15R)-9-acetyloxy-13-ethyl-6,14-dihydroxy-2,4,6,8,10,14,17-heptamethyl-11-oxo-12,16-dioxa-2-azabicyclo[13.3.0]octadec-17-en-7-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
CID 166959177
[(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 2-(ethyldisulfanyl)ethyl carbonate
CID 155064482
N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N,2-dimethylpropanamide
CID 154606147
4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-4-hydroxybutanoic acid
CID 166985779
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 163197573
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-(2-methoxyphenoxy)-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 166520000
1-[(2S,3R,4S,6R)-3-(3,5-difluoro-4-methoxyphenoxy)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea
CID 166519779

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] benzoate (CID 172652662) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] benzoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)C(C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] benzoate?
The InChIKey is BQSTXYPXJZXZNU-ZFPBGXABSA-N. The full InChI is InChI=1S/C37H62N2O10/c1-12-28-37(8,45)31(41)25(6)39(11)20-21(2)19-36(7,44)32(23(4)29(40)24(5)33(42)47-28)49-35-30(27(38(9)10)18-22(3)46-35)48-34(43)26-16-14-13-15-17-26/h13-17,21-25,27-32,35,40-41,44-45H,12,18-20H2,1-11H3/t21-,22-,23?,24-,25-,27+,28-,29+,30-,31-,32?,35+,36-,37-/m1/s1.
What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] benzoate?
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] benzoate has a molecular weight of 694.91 g/mol, XLogP of 2.84, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 172652662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).