(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-N-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-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-azacyclopentadecane-6-carboxamide

C47H79N3O13 — CID 54583383

IUPAC(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-N-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-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-azacyclopentadecane-6-carboxamide
SMILESC=CO[C@]1(C)C[C@@H](C)CN(C(=O)NCc2ccccc2)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=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]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C47H79N3O13/c1-15-35-47(11,56)39(52)31(7)50(44(55)48-25-33-20-18-17-19-21-33)26-27(3)23-46(10,58-16-2)41(63-43-37(51)34(49(12)13)22-28(4)59-43)29(5)38(30(6)42(54)61-35)62-36-24-45(9,57-14)40(53)32(8)60-36/h16-21,27-32,34-41,43,51-53,56H,2,15,22-26H2,1,3-14H3,(H,48,55)/t27-,28-,29+,30-,31-,32+,34+,35-,36+,37-,38+,39-,40+,41-,43+,45-,46-,47-/m1/s1
InChIKeyLKYGVMVKDKEQOW-WDQCWCDWSA-N
MW894.16 g/mol
LogP4.35
Rot. Bonds11

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-N-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-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-azacyclopentadecane-6-carboxamide

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-N-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-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-azacyclopentadecane-6-carboxamide (PubChem CID 54583383) has the molecular formula C47H79N3O13 and a molecular weight of 894.16 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-N-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-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-azacyclopentadecane-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-N-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-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-azacyclopentadecane-6-carboxamide
PubChem CID54583383
Molecular FormulaC47H79N3O13
Molecular Weight894.16 g/mol
Exact Mass893.56
IUPAC Name(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-N-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-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-azacyclopentadecane-6-carboxamide
SMILESC=CO[C@]1(C)C[C@@H](C)CN(C(=O)NCc2ccccc2)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=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]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C47H79N3O13/c1-15-35-47(11,56)39(52)31(7)50(44(55)48-25-33-20-18-17-19-21-33)26-27(3)23-46(10,58-16-2)41(63-43-37(51)34(49(12)13)22-28(4)59-43)29(5)38(30(6)42(54)61-35)62-36-24-45(9,57-14)40(53)32(8)60-36/h16-21,27-32,34-41,43,51-53,56H,2,15,22-26H2,1,3-14H3,(H,48,55)/t27-,28-,29+,30-,31-,32+,34+,35-,36+,37-,38+,39-,40+,41-,43+,45-,46-,47-/m1/s1
InChIKeyLKYGVMVKDKEQOW-WDQCWCDWSA-N
XLogP4.35
TPSA198.18 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.16
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-N-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-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-azacyclopentadecane-6-carboxamide 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)-N-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-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-azacyclopentadecane-6-carboxamide?
The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-N-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-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-azacyclopentadecane-6-carboxamide (CID 54583383) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-N-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-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-azacyclopentadecane-6-carboxamide.
What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-N-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-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-azacyclopentadecane-6-carboxamide?
The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-N-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-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-azacyclopentadecane-6-carboxamide is C=CO[C@]1(C)C[C@@H](C)CN(C(=O)NCc2ccccc2)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=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]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-N-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-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-azacyclopentadecane-6-carboxamide?
The InChIKey is LKYGVMVKDKEQOW-WDQCWCDWSA-N. The full InChI is InChI=1S/C47H79N3O13/c1-15-35-47(11,56)39(52)31(7)50(44(55)48-25-33-20-18-17-19-21-33)26-27(3)23-46(10,58-16-2)41(63-43-37(51)34(49(12)13)22-28(4)59-43)29(5)38(30(6)42(54)61-35)62-36-24-45(9,57-14)40(53)32(8)60-36/h16-21,27-32,34-41,43,51-53,56H,2,15,22-26H2,1,3-14H3,(H,48,55)/t27-,28-,29+,30-,31-,32+,34+,35-,36+,37-,38+,39-,40+,41-,43+,45-,46-,47-/m1/s1.
What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-N-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-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-azacyclopentadecane-6-carboxamide?
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-N-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-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-azacyclopentadecane-6-carboxamide has a molecular weight of 894.16 g/mol, XLogP of 4.35, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-N-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-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-azacyclopentadecane-6-carboxamide is sourced from PubChem (CID 54583383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).