[3-[[(2S,3R,6R)-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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate

C47H79FN2O15 — CID 58123325

IUPAC[3-[[(2S,3R,6R)-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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)CC(O)COC(=O)c3ccc(F)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C47H79FN2O15/c1-14-35-47(10,58)39(53)29(6)49(11)22-25(2)20-45(8,57)41(27(4)38(28(5)42(55)63-35)64-36-21-46(9,59-13)40(54)30(7)62-36)65-44-37(52)34(19-26(3)61-44)50(12)23-33(51)24-60-43(56)31-15-17-32(48)18-16-31/h15-18,25-30,33-41,44,51-54,57-58H,14,19-24H2,1-13H3/t25-,26-,27+,28-,29-,30+,33?,34?,35-,36+,37-,38+,39-,40+,41-,44+,45-,46-,47-/m1/s1
InChIKeyDPCXJDUGDOUAGC-SRUWWAJWSA-N
MW931.15 g/mol
LogP2.63
Rot. Bonds12

About [3-[[(2S,3R,6R)-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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate

[3-[[(2S,3R,6R)-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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate (PubChem CID 58123325) has the molecular formula C47H79FN2O15 and a molecular weight of 931.15 g/mol. Its IUPAC name is [3-[[(2S,3R,6R)-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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[3-[[(2S,3R,6R)-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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate
PubChem CID58123325
Molecular FormulaC47H79FN2O15
Molecular Weight931.15 g/mol
Exact Mass930.55
IUPAC Name[3-[[(2S,3R,6R)-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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)CC(O)COC(=O)c3ccc(F)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C47H79FN2O15/c1-14-35-47(10,58)39(53)29(6)49(11)22-25(2)20-45(8,57)41(27(4)38(28(5)42(55)63-35)64-36-21-46(9,59-13)40(54)30(7)62-36)65-44-37(52)34(19-26(3)61-44)50(12)23-33(51)24-60-43(56)31-15-17-32(48)18-16-31/h15-18,25-30,33-41,44,51-54,57-58H,14,19-24H2,1-13H3/t25-,26-,27+,28-,29-,30+,33?,34?,35-,36+,37-,38+,39-,40+,41-,44+,45-,46-,47-/m1/s1
InChIKeyDPCXJDUGDOUAGC-SRUWWAJWSA-N
XLogP2.63
TPSA226.61 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.15
LogP ≤ 52.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze [3-[[(2S,3R,6R)-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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[(2S,3R,6R)-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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate?
The IUPAC name of [3-[[(2S,3R,6R)-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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate (CID 58123325) is [3-[[(2S,3R,6R)-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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate.
What is the SMILES notation for [3-[[(2S,3R,6R)-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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate?
The canonical SMILES for [3-[[(2S,3R,6R)-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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)CC(O)COC(=O)c3ccc(F)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of [3-[[(2S,3R,6R)-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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate?
The InChIKey is DPCXJDUGDOUAGC-SRUWWAJWSA-N. The full InChI is InChI=1S/C47H79FN2O15/c1-14-35-47(10,58)39(53)29(6)49(11)22-25(2)20-45(8,57)41(27(4)38(28(5)42(55)63-35)64-36-21-46(9,59-13)40(54)30(7)62-36)65-44-37(52)34(19-26(3)61-44)50(12)23-33(51)24-60-43(56)31-15-17-32(48)18-16-31/h15-18,25-30,33-41,44,51-54,57-58H,14,19-24H2,1-13H3/t25-,26-,27+,28-,29-,30+,33?,34?,35-,36+,37-,38+,39-,40+,41-,44+,45-,46-,47-/m1/s1.
What are the key properties of [3-[[(2S,3R,6R)-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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate?
[3-[[(2S,3R,6R)-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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate has a molecular weight of 931.15 g/mol, XLogP of 2.63, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S,3R,6R)-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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate is sourced from PubChem (CID 58123325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).