(1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,6R)-4-[[5-(diethylamino)-2-hydroxy-3,6-dimethylphenyl]methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C54H76N4O11 — CID 23375904

IUPAC(1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,6R)-4-[[5-(diethylamino)-2-hydroxy-3,6-dimethylphenyl]methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)Cc3c(C)c(N(CC)CC)cc(C)c3O)[C@H]2O)[C@@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@@H](C)[C@H]2NC(=O)O[C@]12C
InChIInChI=1S/C54H76N4O11/c1-14-43-54(12)48(56-52(64)69-54)34(8)44(59)31(5)27-53(11,65-23-19-20-37-26-38-21-17-18-22-40(38)55-28-37)49(35(9)46(61)36(10)50(63)67-43)68-51-47(62)42(25-32(6)66-51)57(13)29-39-33(7)41(58(15-2)16-3)24-30(4)45(39)60/h17-22,24,26,28,31-32,34-36,42-43,47-49,51,60,62H,14-16,23,25,27,29H2,1-13H3,(H,56,64)/b20-19+/t31-,32-,34-,35+,36-,42+,43+,47-,48-,49-,51?,53+,54-/m1/s1
InChIKeyLXYJIZBEWOHQFM-AAXQDMMWSA-N
MW957.22 g/mol
LogP7.85
Rot. Bonds13

About (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,6R)-4-[[5-(diethylamino)-2-hydroxy-3,6-dimethylphenyl]methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,6R)-4-[[5-(diethylamino)-2-hydroxy-3,6-dimethylphenyl]methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 23375904) has the molecular formula C54H76N4O11 and a molecular weight of 957.22 g/mol. Its IUPAC name is (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,6R)-4-[[5-(diethylamino)-2-hydroxy-3,6-dimethylphenyl]methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name(1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,6R)-4-[[5-(diethylamino)-2-hydroxy-3,6-dimethylphenyl]methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID23375904
Molecular FormulaC54H76N4O11
Molecular Weight957.22 g/mol
Exact Mass956.55
IUPAC Name(1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,6R)-4-[[5-(diethylamino)-2-hydroxy-3,6-dimethylphenyl]methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)Cc3c(C)c(N(CC)CC)cc(C)c3O)[C@H]2O)[C@@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@@H](C)[C@H]2NC(=O)O[C@]12C
InChIInChI=1S/C54H76N4O11/c1-14-43-54(12)48(56-52(64)69-54)34(8)44(59)31(5)27-53(11,65-23-19-20-37-26-38-21-17-18-22-40(38)55-28-37)49(35(9)46(61)36(10)50(63)67-43)68-51-47(62)42(25-32(6)66-51)57(13)29-39-33(7)41(58(15-2)16-3)24-30(4)45(39)60/h17-22,24,26,28,31-32,34-36,42-43,47-49,51,60,62H,14-16,23,25,27,29H2,1-13H3,(H,56,64)/b20-19+/t31-,32-,34-,35+,36-,42+,43+,47-,48-,49-,51?,53+,54-/m1/s1
InChIKeyLXYJIZBEWOHQFM-AAXQDMMWSA-N
XLogP7.85
TPSA186.29 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.22
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,6R)-4-[[5-(diethylamino)-2-hydroxy-3,6-dimethylphenyl]methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone with MolForge

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Related Compounds

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 71130060
3-[[[(3R,4S,6R)-2-[[(1S,2S,5R,7R,8R,9S,11R,13S,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]-4-hydroxybenzamide
CID 23375888
(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 140928717
(3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-15-ethyl-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(pyridin-3-ylmethyl)amino]oxan-2-yl]oxy-4,6,8,10,12,15a-hexamethyl-8-[(E)-3-quinolin-3-ylprop-2-enoxy]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone
CID 58681086
[(1S,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-propan-2-ylcarbamate
CID 177463715
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-(4-quinolin-3-ylphenyl)but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11814855
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 58836503
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-(2-fluoroethyl)-1,5,7,9,11,13-hexamethyl-9-(3-quinolin-7-ylprop-2-enoxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 91592206
(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxyimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,4-dione
CID 25112944
(1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-[(E)-3-quinoxalin-5-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 10169447
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methanol
CID 158749034
(1S,2R,5S,7R,8R,9R,11R,13R,14S)-9-[(E)-3-(6-chloroquinolin-3-yl)prop-2-enoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 10212914

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,6R)-4-[[5-(diethylamino)-2-hydroxy-3,6-dimethylphenyl]methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,6R)-4-[[5-(diethylamino)-2-hydroxy-3,6-dimethylphenyl]methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 23375904) is (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,6R)-4-[[5-(diethylamino)-2-hydroxy-3,6-dimethylphenyl]methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,6R)-4-[[5-(diethylamino)-2-hydroxy-3,6-dimethylphenyl]methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,6R)-4-[[5-(diethylamino)-2-hydroxy-3,6-dimethylphenyl]methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)Cc3c(C)c(N(CC)CC)cc(C)c3O)[C@H]2O)[C@@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@@H](C)[C@H]2NC(=O)O[C@]12C.
What is the InChIKey of (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,6R)-4-[[5-(diethylamino)-2-hydroxy-3,6-dimethylphenyl]methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is LXYJIZBEWOHQFM-AAXQDMMWSA-N. The full InChI is InChI=1S/C54H76N4O11/c1-14-43-54(12)48(56-52(64)69-54)34(8)44(59)31(5)27-53(11,65-23-19-20-37-26-38-21-17-18-22-40(38)55-28-37)49(35(9)46(61)36(10)50(63)67-43)68-51-47(62)42(25-32(6)66-51)57(13)29-39-33(7)41(58(15-2)16-3)24-30(4)45(39)60/h17-22,24,26,28,31-32,34-36,42-43,47-49,51,60,62H,14-16,23,25,27,29H2,1-13H3,(H,56,64)/b20-19+/t31-,32-,34-,35+,36-,42+,43+,47-,48-,49-,51?,53+,54-/m1/s1.
What are the key properties of (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,6R)-4-[[5-(diethylamino)-2-hydroxy-3,6-dimethylphenyl]methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,6R)-4-[[5-(diethylamino)-2-hydroxy-3,6-dimethylphenyl]methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 957.22 g/mol, XLogP of 7.85, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,6R)-4-[[5-(diethylamino)-2-hydroxy-3,6-dimethylphenyl]methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 23375904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).