1-(2-cyanoethyl)-1-[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]-3-naphthalen-2-ylurea

C53H85N5O13 — CID 53247940

IUPAC1-(2-cyanoethyl)-1-[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]-3-naphthalen-2-ylurea
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)C(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C53H85N5O13/c1-14-41-53(10,65)45(60)35(6)58(25-24-57(23-17-22-54)50(63)55-39-21-20-37-18-15-16-19-38(37)27-39)30-31(2)28-51(8,64)47(71-49-43(59)40(56(11)12)26-32(3)67-49)33(4)44(34(5)48(62)69-41)70-42-29-52(9,66-13)46(61)36(7)68-42/h15-16,18-21,27,31-36,40-47,49,59-61,64-65H,14,17,23-26,28-30H2,1-13H3,(H,55,63)/t31-,32-,33+,34-,35-,36+,40+,41-,42+,43-,44+,45-,46+,47-,49+,51-,52-,53-/m1/s1
InChIKeyHQOMZONGNFDKIH-QDHCIGMYSA-N
MW1000.28 g/mol
LogP4.87
Rot. Bonds13

About 1-(2-cyanoethyl)-1-[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]-3-naphthalen-2-ylurea

1-(2-cyanoethyl)-1-[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]-3-naphthalen-2-ylurea (PubChem CID 53247940) has the molecular formula C53H85N5O13 and a molecular weight of 1000.28 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-[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]-3-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-[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]-3-naphthalen-2-ylurea
PubChem CID53247940
Molecular FormulaC53H85N5O13
Molecular Weight1000.28 g/mol
Exact Mass999.61
IUPAC Name1-(2-cyanoethyl)-1-[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]-3-naphthalen-2-ylurea
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)C(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C53H85N5O13/c1-14-41-53(10,65)45(60)35(6)58(25-24-57(23-17-22-54)50(63)55-39-21-20-37-18-15-16-19-38(37)27-39)30-31(2)28-51(8,64)47(71-49-43(59)40(56(11)12)26-32(3)67-49)33(4)44(34(5)48(62)69-41)70-42-29-52(9,66-13)46(61)36(7)68-42/h15-16,18-21,27,31-36,40-47,49,59-61,64-65H,14,17,23-26,28-30H2,1-13H3,(H,55,63)/t31-,32-,33+,34-,35-,36+,40+,41-,42+,43-,44+,45-,46+,47-,49+,51-,52-,53-/m1/s1
InChIKeyHQOMZONGNFDKIH-QDHCIGMYSA-N
XLogP4.87
TPSA236.21 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.28
LogP ≤ 54.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 1-(2-cyanoethyl)-1-[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]-3-naphthalen-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-[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]-3-naphthalen-2-ylurea?
The IUPAC name of 1-(2-cyanoethyl)-1-[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]-3-naphthalen-2-ylurea (CID 53247940) is 1-(2-cyanoethyl)-1-[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]-3-naphthalen-2-ylurea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-[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]-3-naphthalen-2-ylurea?
The canonical SMILES for 1-(2-cyanoethyl)-1-[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]-3-naphthalen-2-ylurea 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)C(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of 1-(2-cyanoethyl)-1-[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]-3-naphthalen-2-ylurea?
The InChIKey is HQOMZONGNFDKIH-QDHCIGMYSA-N. The full InChI is InChI=1S/C53H85N5O13/c1-14-41-53(10,65)45(60)35(6)58(25-24-57(23-17-22-54)50(63)55-39-21-20-37-18-15-16-19-38(37)27-39)30-31(2)28-51(8,64)47(71-49-43(59)40(56(11)12)26-32(3)67-49)33(4)44(34(5)48(62)69-41)70-42-29-52(9,66-13)46(61)36(7)68-42/h15-16,18-21,27,31-36,40-47,49,59-61,64-65H,14,17,23-26,28-30H2,1-13H3,(H,55,63)/t31-,32-,33+,34-,35-,36+,40+,41-,42+,43-,44+,45-,46+,47-,49+,51-,52-,53-/m1/s1.
What are the key properties of 1-(2-cyanoethyl)-1-[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]-3-naphthalen-2-ylurea?
1-(2-cyanoethyl)-1-[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]-3-naphthalen-2-ylurea has a molecular weight of 1000.28 g/mol, XLogP of 4.87, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-[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]-3-naphthalen-2-ylurea is sourced from PubChem (CID 53247940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).