(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-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide

C46H79N3O13 — CID 52952260

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-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide
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)(OC)C[C@@H](C)CN(C(=O)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C46H79N3O13/c1-15-34-46(10,55)38(51)30(6)49(43(54)47-24-32-19-17-16-18-20-32)25-26(2)22-45(9,57-14)40(62-42-36(50)33(48(11)12)21-27(3)58-42)28(4)37(29(5)41(53)60-34)61-35-23-44(8,56-13)39(52)31(7)59-35/h16-20,26-31,33-40,42,50-52,55H,15,21-25H2,1-14H3,(H,47,54)/t26-,27-,28+,29-,30-,31+,33+,34-,35+,36-,37+,38-,39+,40-,42+,44-,45-,46-/m1/s1
InChIKeyYIWFLCUIPNXIIL-JXIXSXHNSA-N
MW882.15 g/mol
LogP3.83
Rot. Bonds10

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-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-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-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide (PubChem CID 52952260) has the molecular formula C46H79N3O13 and a molecular weight of 882.15 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-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-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-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide
PubChem CID52952260
Molecular FormulaC46H79N3O13
Molecular Weight882.15 g/mol
Exact Mass881.56
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-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide
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)(OC)C[C@@H](C)CN(C(=O)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C46H79N3O13/c1-15-34-46(10,55)38(51)30(6)49(43(54)47-24-32-19-17-16-18-20-32)25-26(2)22-45(9,57-14)40(62-42-36(50)33(48(11)12)21-27(3)58-42)28(4)37(29(5)41(53)60-34)61-35-23-44(8,56-13)39(52)31(7)59-35/h16-20,26-31,33-40,42,50-52,55H,15,21-25H2,1-14H3,(H,47,54)/t26-,27-,28+,29-,30-,31+,33+,34-,35+,36-,37+,38-,39+,40-,42+,44-,45-,46-/m1/s1
InChIKeyYIWFLCUIPNXIIL-JXIXSXHNSA-N
XLogP3.83
TPSA198.18 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.15
LogP ≤ 53.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-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-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-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-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide (CID 52952260) 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-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-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-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-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-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide 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)(OC)C[C@@H](C)CN(C(=O)NCc2ccccc2)[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)-N-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide?
The InChIKey is YIWFLCUIPNXIIL-JXIXSXHNSA-N. The full InChI is InChI=1S/C46H79N3O13/c1-15-34-46(10,55)38(51)30(6)49(43(54)47-24-32-19-17-16-18-20-32)25-26(2)22-45(9,57-14)40(62-42-36(50)33(48(11)12)21-27(3)58-42)28(4)37(29(5)41(53)60-34)61-35-23-44(8,56-13)39(52)31(7)59-35/h16-20,26-31,33-40,42,50-52,55H,15,21-25H2,1-14H3,(H,47,54)/t26-,27-,28+,29-,30-,31+,33+,34-,35+,36-,37+,38-,39+,40-,42+,44-,45-,46-/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-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-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-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide has a molecular weight of 882.15 g/mol, XLogP of 3.83, 10 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-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide is sourced from PubChem (CID 52952260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).