3-[2-[(2R,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-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl-(naphthalen-2-ylcarbamoyl)amino]propanamide

C53H87N5O14 — CID 53247987

IUPAC3-[2-[(2R,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-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl-(naphthalen-2-ylcarbamoyl)amino]propanamide
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)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCN(CCC(N)=O)C(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C53H87N5O14/c1-14-40-53(10,66)45(61)34(6)58(24-23-57(22-21-41(54)59)50(64)55-38-20-19-36-17-15-16-18-37(36)26-38)29-30(2)27-51(8,65)47(72-49-43(60)39(56(11)12)25-31(3)68-49)32(4)44(33(5)48(63)70-40)71-42-28-52(9,67-13)46(62)35(7)69-42/h15-20,26,30-35,39-40,42-47,49,60-62,65-66H,14,21-25,27-29H2,1-13H3,(H2,54,59)(H,55,64)/t30-,31-,32+,33-,34-,35+,39+,40-,42+,43-,44+,45-,46+,47-,49+,51-,52-,53-/m1/s1
InChIKeyRCIOSYGEGOVDNY-LHKDVWBRSA-N
MW1018.30 g/mol
LogP3.83
Rot. Bonds14

About 3-[2-[(2R,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-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl-(naphthalen-2-ylcarbamoyl)amino]propanamide

3-[2-[(2R,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-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl-(naphthalen-2-ylcarbamoyl)amino]propanamide (PubChem CID 53247987) has the molecular formula C53H87N5O14 and a molecular weight of 1018.30 g/mol. Its IUPAC name is 3-[2-[(2R,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-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl-(naphthalen-2-ylcarbamoyl)amino]propanamide.

Molecular Properties

Compound Name3-[2-[(2R,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-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl-(naphthalen-2-ylcarbamoyl)amino]propanamide
PubChem CID53247987
Molecular FormulaC53H87N5O14
Molecular Weight1018.30 g/mol
Exact Mass1017.62
IUPAC Name3-[2-[(2R,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-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl-(naphthalen-2-ylcarbamoyl)amino]propanamide
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)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCN(CCC(N)=O)C(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C53H87N5O14/c1-14-40-53(10,66)45(61)34(6)58(24-23-57(22-21-41(54)59)50(64)55-38-20-19-36-17-15-16-18-37(36)26-38)29-30(2)27-51(8,65)47(72-49-43(60)39(56(11)12)25-31(3)68-49)32(4)44(33(5)48(63)70-40)71-42-28-52(9,67-13)46(62)35(7)69-42/h15-20,26,30-35,39-40,42-47,49,60-62,65-66H,14,21-25,27-29H2,1-13H3,(H2,54,59)(H,55,64)/t30-,31-,32+,33-,34-,35+,39+,40-,42+,43-,44+,45-,46+,47-,49+,51-,52-,53-/m1/s1
InChIKeyRCIOSYGEGOVDNY-LHKDVWBRSA-N
XLogP3.83
TPSA255.51 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.30
LogP ≤ 53.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze 3-[2-[(2R,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-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl-(naphthalen-2-ylcarbamoyl)amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R,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-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl-(naphthalen-2-ylcarbamoyl)amino]propanamide?
The IUPAC name of 3-[2-[(2R,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-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl-(naphthalen-2-ylcarbamoyl)amino]propanamide (CID 53247987) is 3-[2-[(2R,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-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl-(naphthalen-2-ylcarbamoyl)amino]propanamide.
What is the SMILES notation for 3-[2-[(2R,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-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl-(naphthalen-2-ylcarbamoyl)amino]propanamide?
The canonical SMILES for 3-[2-[(2R,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-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl-(naphthalen-2-ylcarbamoyl)amino]propanamide 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)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCN(CCC(N)=O)C(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of 3-[2-[(2R,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-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl-(naphthalen-2-ylcarbamoyl)amino]propanamide?
The InChIKey is RCIOSYGEGOVDNY-LHKDVWBRSA-N. The full InChI is InChI=1S/C53H87N5O14/c1-14-40-53(10,66)45(61)34(6)58(24-23-57(22-21-41(54)59)50(64)55-38-20-19-36-17-15-16-18-37(36)26-38)29-30(2)27-51(8,65)47(72-49-43(60)39(56(11)12)25-31(3)68-49)32(4)44(33(5)48(63)70-40)71-42-28-52(9,67-13)46(62)35(7)69-42/h15-20,26,30-35,39-40,42-47,49,60-62,65-66H,14,21-25,27-29H2,1-13H3,(H2,54,59)(H,55,64)/t30-,31-,32+,33-,34-,35+,39+,40-,42+,43-,44+,45-,46+,47-,49+,51-,52-,53-/m1/s1.
What are the key properties of 3-[2-[(2R,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-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl-(naphthalen-2-ylcarbamoyl)amino]propanamide?
3-[2-[(2R,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-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl-(naphthalen-2-ylcarbamoyl)amino]propanamide has a molecular weight of 1018.30 g/mol, XLogP of 3.83, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R,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-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl-(naphthalen-2-ylcarbamoyl)amino]propanamide is sourced from PubChem (CID 53247987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).