(2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]-2-methyl-1H-triazol-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(4R,6S)-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

C55H94FN5O11S — CID 129313537

IUPAC(2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]-2-methyl-1H-triazol-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(4R,6S)-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](C2C[C@H](C)C[C@H](C)O2)C[C@@H](O[C@H]2C[C@@H](N(C)CCC3=CN([C@H](CF)[C@H](OC)c4ccc(S(=O)(=O)C5CCCC5)cc4)N(C)N3)C[C@@H](C)O2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C55H94FN5O11S/c1-14-48-55(9,65)52(62)39(7)59(11)32-35(3)30-54(8,64)49(29-45(38(6)53(63)72-48)47-26-34(2)25-36(4)69-47)71-50-28-42(27-37(5)70-50)58(10)24-23-41-33-61(60(12)57-41)46(31-56)51(68-13)40-19-21-44(22-20-40)73(66,67)43-17-15-16-18-43/h19-22,33-39,42-43,45-52,57,62,64-65H,14-18,23-32H2,1-13H3/t34-,35-,36+,37-,38-,39-,42+,45+,46-,47?,48-,49-,50+,51-,52-,54-,55-/m1/s1
InChIKeyHFJRRZWOUVQHNU-HWQDIDPSSA-N
MW1052.45 g/mol
LogP6.93
Rot. Bonds15

About (2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]-2-methyl-1H-triazol-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(4R,6S)-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]-2-methyl-1H-triazol-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(4R,6S)-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 129313537) has the molecular formula C55H94FN5O11S and a molecular weight of 1052.45 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]-2-methyl-1H-triazol-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(4R,6S)-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]-2-methyl-1H-triazol-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(4R,6S)-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
PubChem CID129313537
Molecular FormulaC55H94FN5O11S
Molecular Weight1052.45 g/mol
Exact Mass1051.67
IUPAC Name(2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]-2-methyl-1H-triazol-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(4R,6S)-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](C2C[C@H](C)C[C@H](C)O2)C[C@@H](O[C@H]2C[C@@H](N(C)CCC3=CN([C@H](CF)[C@H](OC)c4ccc(S(=O)(=O)C5CCCC5)cc4)N(C)N3)C[C@@H](C)O2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C55H94FN5O11S/c1-14-48-55(9,65)52(62)39(7)59(11)32-35(3)30-54(8,64)49(29-45(38(6)53(63)72-48)47-26-34(2)25-36(4)69-47)71-50-28-42(27-37(5)70-50)58(10)24-23-41-33-61(60(12)57-41)46(31-56)51(68-13)40-19-21-44(22-20-40)73(66,67)43-17-15-16-18-43/h19-22,33-39,42-43,45-52,57,62,64-65H,14-18,23-32H2,1-13H3/t34-,35-,36+,37-,38-,39-,42+,45+,46-,47?,48-,49-,50+,51-,52-,54-,55-/m1/s1
InChIKeyHFJRRZWOUVQHNU-HWQDIDPSSA-N
XLogP6.93
TPSA183.04 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.45
LogP ≤ 56.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]-2-methyl-1H-triazol-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(4R,6S)-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]-2-methyl-1H-triazol-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(4R,6S)-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]-2-methyl-1H-triazol-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(4R,6S)-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 129313537) is (2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]-2-methyl-1H-triazol-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(4R,6S)-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]-2-methyl-1H-triazol-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(4R,6S)-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]-2-methyl-1H-triazol-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(4R,6S)-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](C2C[C@H](C)C[C@H](C)O2)C[C@@H](O[C@H]2C[C@@H](N(C)CCC3=CN([C@H](CF)[C@H](OC)c4ccc(S(=O)(=O)C5CCCC5)cc4)N(C)N3)C[C@@H](C)O2)[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,13S,14R)-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]-2-methyl-1H-triazol-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(4R,6S)-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is HFJRRZWOUVQHNU-HWQDIDPSSA-N. The full InChI is InChI=1S/C55H94FN5O11S/c1-14-48-55(9,65)52(62)39(7)59(11)32-35(3)30-54(8,64)49(29-45(38(6)53(63)72-48)47-26-34(2)25-36(4)69-47)71-50-28-42(27-37(5)70-50)58(10)24-23-41-33-61(60(12)57-41)46(31-56)51(68-13)40-19-21-44(22-20-40)73(66,67)43-17-15-16-18-43/h19-22,33-39,42-43,45-52,57,62,64-65H,14-18,23-32H2,1-13H3/t34-,35-,36+,37-,38-,39-,42+,45+,46-,47?,48-,49-,50+,51-,52-,54-,55-/m1/s1.
What are the key properties of (2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]-2-methyl-1H-triazol-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(4R,6S)-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?
(2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]-2-methyl-1H-triazol-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(4R,6S)-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1052.45 g/mol, XLogP of 6.93, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]-2-methyl-1H-triazol-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(4R,6S)-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 129313537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).