(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-6-[(4-methylphenyl)methyl]-1-oxa-6-azacyclopentadecan-15-one

C45H78N2O12 — CID 52952482

IUPAC(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-6-[(4-methylphenyl)methyl]-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)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(C)cc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C45H78N2O12/c1-15-34-45(11,53)38(49)30(7)47(24-32-18-16-25(2)17-19-32)23-26(3)21-43(9,52)40(59-42-36(48)33(46(12)13)20-27(4)55-42)28(5)37(29(6)41(51)57-34)58-35-22-44(10,54-14)39(50)31(8)56-35/h16-19,26-31,33-40,42,48-50,52-53H,15,20-24H2,1-14H3/t26-,27-,28+,29-,30-,31+,33+,34-,35+,36-,37+,38-,39+,40-,42+,43-,44-,45-/m1/s1
InChIKeyISBOWMHXDKUUEQ-ZZAMJVNQSA-N
MW839.12 g/mol
LogP3.78
Rot. Bonds9

About (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-6-[(4-methylphenyl)methyl]-1-oxa-6-azacyclopentadecan-15-one

(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-6-[(4-methylphenyl)methyl]-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 52952482) has the molecular formula C45H78N2O12 and a molecular weight of 839.12 g/mol. Its IUPAC name is (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-6-[(4-methylphenyl)methyl]-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(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-6-[(4-methylphenyl)methyl]-1-oxa-6-azacyclopentadecan-15-one
PubChem CID52952482
Molecular FormulaC45H78N2O12
Molecular Weight839.12 g/mol
Exact Mass838.56
IUPAC Name(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-6-[(4-methylphenyl)methyl]-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)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(C)cc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C45H78N2O12/c1-15-34-45(11,53)38(49)30(7)47(24-32-18-16-25(2)17-19-32)23-26(3)21-43(9,52)40(59-42-36(48)33(46(12)13)20-27(4)55-42)28(5)37(29(6)41(51)57-34)58-35-22-44(10,54-14)39(50)31(8)56-35/h16-19,26-31,33-40,42,48-50,52-53H,15,20-24H2,1-14H3/t26-,27-,28+,29-,30-,31+,33+,34-,35+,36-,37+,38-,39+,40-,42+,43-,44-,45-/m1/s1
InChIKeyISBOWMHXDKUUEQ-ZZAMJVNQSA-N
XLogP3.78
TPSA180.08 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.12
LogP ≤ 53.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze (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-6-[(4-methylphenyl)methyl]-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)-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-6-[(4-methylphenyl)methyl]-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of (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-6-[(4-methylphenyl)methyl]-1-oxa-6-azacyclopentadecan-15-one (CID 52952482) is (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-6-[(4-methylphenyl)methyl]-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for (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-6-[(4-methylphenyl)methyl]-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for (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-6-[(4-methylphenyl)methyl]-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)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(C)cc2)[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)-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-6-[(4-methylphenyl)methyl]-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is ISBOWMHXDKUUEQ-ZZAMJVNQSA-N. The full InChI is InChI=1S/C45H78N2O12/c1-15-34-45(11,53)38(49)30(7)47(24-32-18-16-25(2)17-19-32)23-26(3)21-43(9,52)40(59-42-36(48)33(46(12)13)20-27(4)55-42)28(5)37(29(6)41(51)57-34)58-35-22-44(10,54-14)39(50)31(8)56-35/h16-19,26-31,33-40,42,48-50,52-53H,15,20-24H2,1-14H3/t26-,27-,28+,29-,30-,31+,33+,34-,35+,36-,37+,38-,39+,40-,42+,43-,44-,45-/m1/s1.
What are the key properties of (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-6-[(4-methylphenyl)methyl]-1-oxa-6-azacyclopentadecan-15-one?
(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-6-[(4-methylphenyl)methyl]-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 839.12 g/mol, XLogP of 3.78, 9 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)-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-6-[(4-methylphenyl)methyl]-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 52952482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).