(3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12-tetramethyl-3-(2-methylsulfinylethyl)-1-oxa-4-azacyclotridecane-11,13-dione

C27H50N2O8S — CID 167414471

IUPAC(3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12-tetramethyl-3-(2-methylsulfinylethyl)-1-oxa-4-azacyclotridecane-11,13-dione
SMILESCO[C@]1(C)C[C@@H](C)CN[C@H](CCS(C)=O)COC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1OC(C)CC(N(C)C)C1O
InChIInChI=1S/C27H50N2O8S/c1-16-13-27(5,34-8)24(37-26-23(31)21(29(6)7)12-17(2)36-26)18(3)22(30)19(4)25(32)35-15-20(28-14-16)10-11-38(9)33/h16-21,23-24,26,28,31H,10-15H2,1-9H3/t16-,17?,18+,19-,20-,21?,23?,24-,26+,27-,38?/m1/s1
InChIKeyXUQGQNNNIIOIPB-DQADIZMBSA-N
MW562.77 g/mol
LogP1.35
Rot. Bonds7

About (3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12-tetramethyl-3-(2-methylsulfinylethyl)-1-oxa-4-azacyclotridecane-11,13-dione

(3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12-tetramethyl-3-(2-methylsulfinylethyl)-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 167414471) has the molecular formula C27H50N2O8S and a molecular weight of 562.77 g/mol. Its IUPAC name is (3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12-tetramethyl-3-(2-methylsulfinylethyl)-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

Compound Name(3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12-tetramethyl-3-(2-methylsulfinylethyl)-1-oxa-4-azacyclotridecane-11,13-dione
PubChem CID167414471
Molecular FormulaC27H50N2O8S
Molecular Weight562.77 g/mol
Exact Mass562.33
IUPAC Name(3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12-tetramethyl-3-(2-methylsulfinylethyl)-1-oxa-4-azacyclotridecane-11,13-dione
SMILESCO[C@]1(C)C[C@@H](C)CN[C@H](CCS(C)=O)COC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1OC(C)CC(N(C)C)C1O
InChIInChI=1S/C27H50N2O8S/c1-16-13-27(5,34-8)24(37-26-23(31)21(29(6)7)12-17(2)36-26)18(3)22(30)19(4)25(32)35-15-20(28-14-16)10-11-38(9)33/h16-21,23-24,26,28,31H,10-15H2,1-9H3/t16-,17?,18+,19-,20-,21?,23?,24-,26+,27-,38?/m1/s1
InChIKeyXUQGQNNNIIOIPB-DQADIZMBSA-N
XLogP1.35
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.77
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12-tetramethyl-3-(2-methylsulfinylethyl)-1-oxa-4-azacyclotridecane-11,13-dione with MolForge

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Related Compounds

(3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(hydroxymethyl)-8-methoxy-6,8,10,12-tetramethyl-1-oxa-4-azacyclotridecane-11,13-dione
CID 167414537
(3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione
CID 167414566
(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(4,4-dimethylpiperidin-1-yl)propyl]-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione
CID 167414557
3-[(3R,6R,8R,9R,10R,12S)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-methoxy-6,8,10,12-tetramethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]propanoic acid;ethane
CID 166149357
(3R,5R,6R,7R,9S,12R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9-tetramethyl-12-phenyl-oxacyclotridecane-2,4-dione
CID 165017296
(1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 168793278
(7R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-2,5,7,9,11,13-hexamethyl-15-oxa-2,5-diazaspiro[3.12]hexadecane-12,14-dione
CID 175971672
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-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-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11578084
(1S,2R,5R,7R,8R,9S,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 58732290
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-(dimethylamino)-3-hydroxy-6-[[[(1S,2S)-2-methylcyclopropyl]amino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 174094455
(1S,2S,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-6-[[cyclopropyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 174068298
(5R,6R,7R,9S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[2-(prop-2-enylamino)ethyl]-oxacyclotetradecane-2,4-dione
CID 10032081

Frequently Asked Questions

What is the IUPAC name of (3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12-tetramethyl-3-(2-methylsulfinylethyl)-1-oxa-4-azacyclotridecane-11,13-dione?
The IUPAC name of (3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12-tetramethyl-3-(2-methylsulfinylethyl)-1-oxa-4-azacyclotridecane-11,13-dione (CID 167414471) is (3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12-tetramethyl-3-(2-methylsulfinylethyl)-1-oxa-4-azacyclotridecane-11,13-dione.
What is the SMILES notation for (3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12-tetramethyl-3-(2-methylsulfinylethyl)-1-oxa-4-azacyclotridecane-11,13-dione?
The canonical SMILES for (3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12-tetramethyl-3-(2-methylsulfinylethyl)-1-oxa-4-azacyclotridecane-11,13-dione is CO[C@]1(C)C[C@@H](C)CN[C@H](CCS(C)=O)COC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1OC(C)CC(N(C)C)C1O.
What is the InChIKey of (3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12-tetramethyl-3-(2-methylsulfinylethyl)-1-oxa-4-azacyclotridecane-11,13-dione?
The InChIKey is XUQGQNNNIIOIPB-DQADIZMBSA-N. The full InChI is InChI=1S/C27H50N2O8S/c1-16-13-27(5,34-8)24(37-26-23(31)21(29(6)7)12-17(2)36-26)18(3)22(30)19(4)25(32)35-15-20(28-14-16)10-11-38(9)33/h16-21,23-24,26,28,31H,10-15H2,1-9H3/t16-,17?,18+,19-,20-,21?,23?,24-,26+,27-,38?/m1/s1.
What are the key properties of (3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12-tetramethyl-3-(2-methylsulfinylethyl)-1-oxa-4-azacyclotridecane-11,13-dione?
(3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12-tetramethyl-3-(2-methylsulfinylethyl)-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 562.77 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12-tetramethyl-3-(2-methylsulfinylethyl)-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 167414471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).