(1S,2S,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(2S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-9-[3-(5-pyridin-2-yl-1,2-oxazol-3-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone

C50H70N4O15 — CID 22829427

IUPAC(1S,2S,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(2S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-9-[3-(5-pyridin-2-yl-1,2-oxazol-3-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
SMILESCC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](O[C@H]2CC(C)(OC)C(O)[C@H](C)O2)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2cc(-c3ccccn3)on2)C[C@@H](C)C(=O)C2(C)CNC3C(=O)O[C@@]1(C)C32
InChIInChI=1S/C50H70N4O15/c1-13-34-50(9)40-36(45(60)68-50)52-25-47(40,6)41(57)26(2)23-49(8,62-20-16-17-30-22-33(69-53-30)31-18-14-15-19-51-31)43(67-46-38(56)32(54(10)11)21-27(3)63-46)39(37(55)28(4)44(59)65-34)66-35-24-48(7,61-12)42(58)29(5)64-35/h14-15,18-19,22,26-29,32,34-36,38-40,42-43,46,52,56,58H,13,20-21,23-25H2,1-12H3/t26-,27-,28-,29+,32+,34+,35+,36?,38-,39+,40?,42?,43-,46+,47?,48?,49+,50-/m1/s1
InChIKeyPUKXGKHUIZFYAJ-LQJHQPSLSA-N
MW967.12 g/mol
LogP3.01
Rot. Bonds10

About (1S,2S,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(2S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-9-[3-(5-pyridin-2-yl-1,2-oxazol-3-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone

(1S,2S,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(2S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-9-[3-(5-pyridin-2-yl-1,2-oxazol-3-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone (PubChem CID 22829427) has the molecular formula C50H70N4O15 and a molecular weight of 967.12 g/mol. Its IUPAC name is (1S,2S,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(2S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-9-[3-(5-pyridin-2-yl-1,2-oxazol-3-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone.

Molecular Properties

Compound Name(1S,2S,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(2S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-9-[3-(5-pyridin-2-yl-1,2-oxazol-3-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
PubChem CID22829427
Molecular FormulaC50H70N4O15
Molecular Weight967.12 g/mol
Exact Mass966.48
IUPAC Name(1S,2S,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(2S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-9-[3-(5-pyridin-2-yl-1,2-oxazol-3-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
SMILESCC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](O[C@H]2CC(C)(OC)C(O)[C@H](C)O2)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2cc(-c3ccccn3)on2)C[C@@H](C)C(=O)C2(C)CNC3C(=O)O[C@@]1(C)C32
InChIInChI=1S/C50H70N4O15/c1-13-34-50(9)40-36(45(60)68-50)52-25-47(40,6)41(57)26(2)23-49(8,62-20-16-17-30-22-33(69-53-30)31-18-14-15-19-51-31)43(67-46-38(56)32(54(10)11)21-27(3)63-46)39(37(55)28(4)44(59)65-34)66-35-24-48(7,61-12)42(58)29(5)64-35/h14-15,18-19,22,26-29,32,34-36,38-40,42-43,46,52,56,58H,13,20-21,23-25H2,1-12H3/t26-,27-,28-,29+,32+,34+,35+,36?,38-,39+,40?,42?,43-,46+,47?,48?,49+,50-/m1/s1
InChIKeyPUKXGKHUIZFYAJ-LQJHQPSLSA-N
XLogP3.01
TPSA236.77 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.12
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,2S,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(2S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-9-[3-(5-pyridin-2-yl-1,2-oxazol-3-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone with MolForge

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Related Compounds

(1S,2R,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-15-prop-2-enyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
CID 10079722
(1S,2S,5R,7R,8R,9S,11R)-7-[(3R,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
CID 23281410
(1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-[(1R)-1-(5-pyridin-2-yl-1,2-oxazol-3-yl)propoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
CID 59054185
(1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-[(1R)-1-(5-pyridin-2-yl-1,2-oxazol-3-yl)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
CID 59054184
(1S,2R,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
CID 10463308
(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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(5-pyridin-2-yltetrazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 53483748
(1S,2S,5R,7R,8R,11R,13S,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-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23375844
(1S,2R,5R,7R,8R,9S,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-[3-[3-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 10191107
(1S,5R,7S,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione
CID 11182141
(1S,2R,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-[(1S)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
CID 139032924
(2R,4S,5R,6R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 25091611
(1R,2R,5R,6S,7S,8R,9R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 11377714

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(2S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-9-[3-(5-pyridin-2-yl-1,2-oxazol-3-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?
The IUPAC name of (1S,2S,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(2S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-9-[3-(5-pyridin-2-yl-1,2-oxazol-3-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone (CID 22829427) is (1S,2S,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(2S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-9-[3-(5-pyridin-2-yl-1,2-oxazol-3-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone.
What is the SMILES notation for (1S,2S,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(2S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-9-[3-(5-pyridin-2-yl-1,2-oxazol-3-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?
The canonical SMILES for (1S,2S,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(2S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-9-[3-(5-pyridin-2-yl-1,2-oxazol-3-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone is CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](O[C@H]2CC(C)(OC)C(O)[C@H](C)O2)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2cc(-c3ccccn3)on2)C[C@@H](C)C(=O)C2(C)CNC3C(=O)O[C@@]1(C)C32.
What is the InChIKey of (1S,2S,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(2S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-9-[3-(5-pyridin-2-yl-1,2-oxazol-3-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?
The InChIKey is PUKXGKHUIZFYAJ-LQJHQPSLSA-N. The full InChI is InChI=1S/C50H70N4O15/c1-13-34-50(9)40-36(45(60)68-50)52-25-47(40,6)41(57)26(2)23-49(8,62-20-16-17-30-22-33(69-53-30)31-18-14-15-19-51-31)43(67-46-38(56)32(54(10)11)21-27(3)63-46)39(37(55)28(4)44(59)65-34)66-35-24-48(7,61-12)42(58)29(5)64-35/h14-15,18-19,22,26-29,32,34-36,38-40,42-43,46,52,56,58H,13,20-21,23-25H2,1-12H3/t26-,27-,28-,29+,32+,34+,35+,36?,38-,39+,40?,42?,43-,46+,47?,48?,49+,50-/m1/s1.
What are the key properties of (1S,2S,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(2S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-9-[3-(5-pyridin-2-yl-1,2-oxazol-3-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?
(1S,2S,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(2S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-9-[3-(5-pyridin-2-yl-1,2-oxazol-3-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone has a molecular weight of 967.12 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(2S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-9-[3-(5-pyridin-2-yl-1,2-oxazol-3-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone is sourced from PubChem (CID 22829427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).