(2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-(diethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one

C40H77N3O12 — CID 122631811

IUPAC(2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-(diethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one
SMILESCC[C@@H]1OC(=O)[C@H](C)[C@H](OC2C[C@@](C)(OC)[C@](O)(CN(CC)CC)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N)[C@H]2O)[C@](C)(O)C[C@@H](C)NC[C@@H](C)[C@H](O)[C@]1(C)O
InChIInChI=1S/C40H77N3O12/c1-14-29-39(12,48)33(45)22(4)20-42-23(5)18-37(10,47)34(55-36-31(44)28(41)17-24(6)51-36)25(7)32(26(8)35(46)53-29)54-30-19-38(11,50-13)40(49,27(9)52-30)21-43(15-2)16-3/h22-34,36,42,44-45,47-49H,14-21,41H2,1-13H3/t22-,23-,24-,25-,26-,27+,28+,29+,30?,31-,32-,33+,34-,36+,37-,38-,39-,40+/m1/s1
InChIKeyKSFVJAUWIZPYNM-CGABHRCWSA-N
MW792.06 g/mol
LogP1.67
Rot. Bonds10

About (2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-(diethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one

(2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-(diethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one (PubChem CID 122631811) has the molecular formula C40H77N3O12 and a molecular weight of 792.06 g/mol. Its IUPAC name is (2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-(diethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-(diethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one
PubChem CID122631811
Molecular FormulaC40H77N3O12
Molecular Weight792.06 g/mol
Exact Mass791.55
IUPAC Name(2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-(diethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one
SMILESCC[C@@H]1OC(=O)[C@H](C)[C@H](OC2C[C@@](C)(OC)[C@](O)(CN(CC)CC)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N)[C@H]2O)[C@](C)(O)C[C@@H](C)NC[C@@H](C)[C@H](O)[C@]1(C)O
InChIInChI=1S/C40H77N3O12/c1-14-29-39(12,48)33(45)22(4)20-42-23(5)18-37(10,47)34(55-36-31(44)28(41)17-24(6)51-36)25(7)32(26(8)35(46)53-29)54-30-19-38(11,50-13)40(49,27(9)52-30)21-43(15-2)16-3/h22-34,36,42,44-45,47-49H,14-21,41H2,1-13H3/t22-,23-,24-,25-,26-,27+,28+,29+,30?,31-,32-,33+,34-,36+,37-,38-,39-,40+/m1/s1
InChIKeyKSFVJAUWIZPYNM-CGABHRCWSA-N
XLogP1.67
TPSA214.89 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.06
LogP ≤ 51.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze (2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-(diethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one with MolForge

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Related Compounds

(2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(morpholin-4-ylmethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one
CID 121441120
(2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(4R,5S,6S)-5-hexyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one
CID 158881402
(2S,3S,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2R,4R,5R,6S)-5-[(dimethylamino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 23376947
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-13-[(2R,4R,5S)-5-ethyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-11-[(2S,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 58655474
(2R,3S,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2R,6S)-5-ethyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 59021224
(2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pentan-2-ylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
CID 85471067
(2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pentylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
CID 85471337
(2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(oxolan-2-ylmethylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
CID 85471091
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(methylaminomethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 70914193
N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-13-[(2R,4R,5S,6S)-5-ethyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmethanesulfonamide
CID 170255914
(2S,3S,4R,5S,8R,10S,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,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 23375849
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,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-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 122405298

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-(diethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one?
The IUPAC name of (2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-(diethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one (CID 122631811) is (2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-(diethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one.
What is the SMILES notation for (2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-(diethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one?
The canonical SMILES for (2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-(diethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one is CC[C@@H]1OC(=O)[C@H](C)[C@H](OC2C[C@@](C)(OC)[C@](O)(CN(CC)CC)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N)[C@H]2O)[C@](C)(O)C[C@@H](C)NC[C@@H](C)[C@H](O)[C@]1(C)O.
What is the InChIKey of (2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-(diethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one?
The InChIKey is KSFVJAUWIZPYNM-CGABHRCWSA-N. The full InChI is InChI=1S/C40H77N3O12/c1-14-29-39(12,48)33(45)22(4)20-42-23(5)18-37(10,47)34(55-36-31(44)28(41)17-24(6)51-36)25(7)32(26(8)35(46)53-29)54-30-19-38(11,50-13)40(49,27(9)52-30)21-43(15-2)16-3/h22-34,36,42,44-45,47-49H,14-21,41H2,1-13H3/t22-,23-,24-,25-,26-,27+,28+,29+,30?,31-,32-,33+,34-,36+,37-,38-,39-,40+/m1/s1.
What are the key properties of (2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-(diethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one?
(2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-(diethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one has a molecular weight of 792.06 g/mol, XLogP of 1.67, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-(diethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one is sourced from PubChem (CID 122631811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).