(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[2-(3-fluorophenoxy)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyl-3-oxooxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C49H80FN5O12 — CID 89371791

IUPAC(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[2-(3-fluorophenoxy)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyl-3-oxooxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)C(C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(CCOc4cccc(F)c4)nn3)C2=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C49H80FN5O12/c1-14-39-49(10,61)42(57)32(6)54(12)26-28(2)24-47(8,60)44(30(4)40(31(5)45(59)66-39)38-25-48(9,62-13)43(58)33(7)65-38)67-46-41(56)37(22-29(3)64-46)53(11)19-18-35-27-55(52-51-35)20-21-63-36-17-15-16-34(50)23-36/h15-17,23,27-33,37-40,42-44,46,57-58,60-61H,14,18-22,24-26H2,1-13H3/t28-,29-,30+,31-,32-,33+,37+,38?,39-,40?,42-,43+,44-,46+,47-,48-,49-/m1/s1
InChIKeyRICDISXCROUGDM-KPVUQHFPSA-N
MW950.20 g/mol
LogP3.80
Rot. Bonds13

About (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[2-(3-fluorophenoxy)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyl-3-oxooxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[2-(3-fluorophenoxy)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyl-3-oxooxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 89371791) has the molecular formula C49H80FN5O12 and a molecular weight of 950.20 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[2-(3-fluorophenoxy)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyl-3-oxooxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[2-(3-fluorophenoxy)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyl-3-oxooxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
PubChem CID89371791
Molecular FormulaC49H80FN5O12
Molecular Weight950.20 g/mol
Exact Mass949.58
IUPAC Name(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[2-(3-fluorophenoxy)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyl-3-oxooxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)C(C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(CCOc4cccc(F)c4)nn3)C2=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C49H80FN5O12/c1-14-39-49(10,61)42(57)32(6)54(12)26-28(2)24-47(8,60)44(30(4)40(31(5)45(59)66-39)38-25-48(9,62-13)43(58)33(7)65-38)67-46-41(56)37(22-29(3)64-46)53(11)19-18-35-27-55(52-51-35)20-21-63-36-17-15-16-34(50)23-36/h15-17,23,27-33,37-40,42-44,46,57-58,60-61H,14,18-22,24-26H2,1-13H3/t28-,29-,30+,31-,32-,33+,37+,38?,39-,40?,42-,43+,44-,46+,47-,48-,49-/m1/s1
InChIKeyRICDISXCROUGDM-KPVUQHFPSA-N
XLogP3.80
TPSA207.63 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.20
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[2-(3-fluorophenoxy)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyl-3-oxooxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one with MolForge

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Related Compounds

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[3-[1-[2-(3,4-difluorophenyl)ethyl]triazol-4-yl]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 134319667
1-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]pyrimidine-2,4-dione
CID 146979680
(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(1R,2R,3S,5R)-3-[2-[1-[3-[4-(furan-3-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-2-hydroxy-5-methylcyclohexyl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 163432238
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 163569169
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-(1-pyridin-4-yltriazol-4-yl)ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 134319778
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[[(5R)-3-[3-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 163892346
2-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoropropyl]isoindole-1,3-dione
CID 134319334
CID 147827061
CID 147827061
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]ethyl-methylamino]-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 59667748
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-(2-fluoroethylsulfanyl)phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 163442374
(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-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[1-[3-[4-(trifluoromethylsulfanyl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
CID 89371765
4-[[4-[4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]butyl]triazol-1-yl]methyl]benzenesulfonamide
CID 134319760

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[2-(3-fluorophenoxy)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyl-3-oxooxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[2-(3-fluorophenoxy)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyl-3-oxooxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 89371791) is (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[2-(3-fluorophenoxy)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyl-3-oxooxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[2-(3-fluorophenoxy)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyl-3-oxooxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[2-(3-fluorophenoxy)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyl-3-oxooxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)C(C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(CCOc4cccc(F)c4)nn3)C2=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[2-(3-fluorophenoxy)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyl-3-oxooxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is RICDISXCROUGDM-KPVUQHFPSA-N. The full InChI is InChI=1S/C49H80FN5O12/c1-14-39-49(10,61)42(57)32(6)54(12)26-28(2)24-47(8,60)44(30(4)40(31(5)45(59)66-39)38-25-48(9,62-13)43(58)33(7)65-38)67-46-41(56)37(22-29(3)64-46)53(11)19-18-35-27-55(52-51-35)20-21-63-36-17-15-16-34(50)23-36/h15-17,23,27-33,37-40,42-44,46,57-58,60-61H,14,18-22,24-26H2,1-13H3/t28-,29-,30+,31-,32-,33+,37+,38?,39-,40?,42-,43+,44-,46+,47-,48-,49-/m1/s1.
What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[2-(3-fluorophenoxy)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyl-3-oxooxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[2-(3-fluorophenoxy)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyl-3-oxooxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 950.20 g/mol, XLogP of 3.80, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[2-(3-fluorophenoxy)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyl-3-oxooxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 89371791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).