(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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

C48H80FN7O14 — CID 59667500

IUPAC(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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
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)C[C@H](N(C)CCn3cc(CNc4ccc([N+](=O)[O-])cc4F)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C48H80FN7O14/c1-14-37-48(10,62)41(58)30(6)54(12)24-26(2)21-46(8,61)43(28(4)40(29(5)44(60)68-37)69-38-22-47(9,65-13)42(59)31(7)67-38)70-45-39(57)36(19-27(3)66-45)53(11)17-18-55-25-32(51-52-55)23-50-35-16-15-33(56(63)64)20-34(35)49/h15-16,20,25-31,36-43,45,50,57-59,61-62H,14,17-19,21-24H2,1-13H3/t26-,27-,28+,29-,30-,31+,36+,37-,38+,39-,40+,41-,42+,43-,45+,46-,47-,48-/m1/s1
InChIKeyOWXDRKMDPDPAHI-PMHFZFRHSA-N
MW998.20 g/mol
LogP3.22
Rot. Bonds14

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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 (PubChem CID 59667500) has the molecular formula C48H80FN7O14 and a molecular weight of 998.20 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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.

Molecular Properties

Compound Name(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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
PubChem CID59667500
Molecular FormulaC48H80FN7O14
Molecular Weight998.20 g/mol
Exact Mass997.57
IUPAC Name(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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
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)C[C@H](N(C)CCn3cc(CNc4ccc([N+](=O)[O-])cc4F)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C48H80FN7O14/c1-14-37-48(10,62)41(58)30(6)54(12)24-26(2)21-46(8,61)43(28(4)40(29(5)44(60)68-37)69-38-22-47(9,65-13)42(59)31(7)67-38)70-45-39(57)36(19-27(3)66-45)53(11)17-18-55-25-32(51-52-55)23-50-35-16-15-33(56(63)64)20-34(35)49/h15-16,20,25-31,36-43,45,50,57-59,61-62H,14,17-19,21-24H2,1-13H3/t26-,27-,28+,29-,30-,31+,36+,37-,38+,39-,40+,41-,42+,43-,45+,46-,47-,48-/m1/s1
InChIKeyOWXDRKMDPDPAHI-PMHFZFRHSA-N
XLogP3.22
TPSA265.96 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.20
LogP ≤ 53.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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?
The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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 59667500) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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.
What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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?
The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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 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)C[C@H](N(C)CCn3cc(CNc4ccc([N+](=O)[O-])cc4F)nn3)[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 (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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?
The InChIKey is OWXDRKMDPDPAHI-PMHFZFRHSA-N. The full InChI is InChI=1S/C48H80FN7O14/c1-14-37-48(10,62)41(58)30(6)54(12)24-26(2)21-46(8,61)43(28(4)40(29(5)44(60)68-37)69-38-22-47(9,65-13)42(59)31(7)67-38)70-45-39(57)36(19-27(3)66-45)53(11)17-18-55-25-32(51-52-55)23-50-35-16-15-33(56(63)64)20-34(35)49/h15-16,20,25-31,36-43,45,50,57-59,61-62H,14,17-19,21-24H2,1-13H3/t26-,27-,28+,29-,30-,31+,36+,37-,38+,39-,40+,41-,42+,43-,45+,46-,47-,48-/m1/s1.
What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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?
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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 has a molecular weight of 998.20 g/mol, XLogP of 3.22, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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 is sourced from PubChem (CID 59667500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).