(6R,10S,11S,12R,13S)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-4-[(2R,5R)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,11,13-hexamethyl-oxacyclotetradecan-2-one

C36H67NO10 — CID 142203921

IUPAC(6R,10S,11S,12R,13S)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-4-[(2R,5R)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,11,13-hexamethyl-oxacyclotetradecan-2-one
SMILESCCC1OC(=O)C(C)C(O[C@H]2CC(C)[C@@H](O)C(C)O2)C(C)[C@](C)(OC2CC(N(C)C)CC(C)O2)C(C)CC[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C36H67NO10/c1-13-28-35(9,42)33(40)22(5)27(38)15-14-20(3)36(10,47-30-18-26(37(11)12)17-21(4)43-30)24(7)32(23(6)34(41)45-28)46-29-16-19(2)31(39)25(8)44-29/h19-33,38-40,42H,13-18H2,1-12H3/t19?,20?,21?,22-,23?,24?,25?,26?,27-,28?,29-,30?,31+,32?,33+,35+,36+/m0/s1
InChIKeyRYSBREYBNFFRSX-DYUZPTKSSA-N
MW673.93 g/mol
LogP3.87
Rot. Bonds6

About (6R,10S,11S,12R,13S)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-4-[(2R,5R)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,11,13-hexamethyl-oxacyclotetradecan-2-one

(6R,10S,11S,12R,13S)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-4-[(2R,5R)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 142203921) has the molecular formula C36H67NO10 and a molecular weight of 673.93 g/mol. Its IUPAC name is (6R,10S,11S,12R,13S)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-4-[(2R,5R)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,11,13-hexamethyl-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name(6R,10S,11S,12R,13S)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-4-[(2R,5R)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,11,13-hexamethyl-oxacyclotetradecan-2-one
PubChem CID142203921
Molecular FormulaC36H67NO10
Molecular Weight673.93 g/mol
Exact Mass673.48
IUPAC Name(6R,10S,11S,12R,13S)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-4-[(2R,5R)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,11,13-hexamethyl-oxacyclotetradecan-2-one
SMILESCCC1OC(=O)C(C)C(O[C@H]2CC(C)[C@@H](O)C(C)O2)C(C)[C@](C)(OC2CC(N(C)C)CC(C)O2)C(C)CC[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C36H67NO10/c1-13-28-35(9,42)33(40)22(5)27(38)15-14-20(3)36(10,47-30-18-26(37(11)12)17-21(4)43-30)24(7)32(23(6)34(41)45-28)46-29-16-19(2)31(39)25(8)44-29/h19-33,38-40,42H,13-18H2,1-12H3/t19?,20?,21?,22-,23?,24?,25?,26?,27-,28?,29-,30?,31+,32?,33+,35+,36+/m0/s1
InChIKeyRYSBREYBNFFRSX-DYUZPTKSSA-N
XLogP3.87
TPSA147.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.93
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (6R,10S,11S,12R,13S)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-4-[(2R,5R)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,11,13-hexamethyl-oxacyclotetradecan-2-one with MolForge

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Related Compounds

(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one
CID 167376476
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 142146040
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 134843283
(2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 142209722
(2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one;ethane
CID 142209721
(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one
CID 167376477
(1R,2R,5S,8R,9R,11R)-8-[(3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,15-dihydroxy-10-[(4S,5S,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,3,5,11,15-pentamethyl-13,16-dioxa-3-azabicyclo[7.6.1]hexadecan-12-one
CID 70974739
(1R,2R,3R,6R,7S,8S,9R,12R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15-hexamethyl-4,16-dioxa-14-azabicyclo[11.2.1]hexadecan-5-one
CID 163628678
(3R,5S,6R,7R,9R,11R,12R,13S)-4-[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 177422833
2-[(2R,3S,10S,11S,12S,13S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-methoxy-3,5,10,12,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]acetonitrile;2,4-dimethyloxane;ethane;methoxymethane
CID 143275425
(3R,4S,5R,6R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-3,5,6,7,9,11,13-heptamethyl-4-[(2S,4S,5R,6S)-4,5,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
CID 145467526
(2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
CID 157445582

Frequently Asked Questions

What is the IUPAC name of (6R,10S,11S,12R,13S)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-4-[(2R,5R)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,11,13-hexamethyl-oxacyclotetradecan-2-one?
The IUPAC name of (6R,10S,11S,12R,13S)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-4-[(2R,5R)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 142203921) is (6R,10S,11S,12R,13S)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-4-[(2R,5R)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,11,13-hexamethyl-oxacyclotetradecan-2-one.
What is the SMILES notation for (6R,10S,11S,12R,13S)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-4-[(2R,5R)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,11,13-hexamethyl-oxacyclotetradecan-2-one?
The canonical SMILES for (6R,10S,11S,12R,13S)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-4-[(2R,5R)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,11,13-hexamethyl-oxacyclotetradecan-2-one is CCC1OC(=O)C(C)C(O[C@H]2CC(C)[C@@H](O)C(C)O2)C(C)[C@](C)(OC2CC(N(C)C)CC(C)O2)C(C)CC[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (6R,10S,11S,12R,13S)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-4-[(2R,5R)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,11,13-hexamethyl-oxacyclotetradecan-2-one?
The InChIKey is RYSBREYBNFFRSX-DYUZPTKSSA-N. The full InChI is InChI=1S/C36H67NO10/c1-13-28-35(9,42)33(40)22(5)27(38)15-14-20(3)36(10,47-30-18-26(37(11)12)17-21(4)43-30)24(7)32(23(6)34(41)45-28)46-29-16-19(2)31(39)25(8)44-29/h19-33,38-40,42H,13-18H2,1-12H3/t19?,20?,21?,22-,23?,24?,25?,26?,27-,28?,29-,30?,31+,32?,33+,35+,36+/m0/s1.
What are the key properties of (6R,10S,11S,12R,13S)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-4-[(2R,5R)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,11,13-hexamethyl-oxacyclotetradecan-2-one?
(6R,10S,11S,12R,13S)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-4-[(2R,5R)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,11,13-hexamethyl-oxacyclotetradecan-2-one has a molecular weight of 673.93 g/mol, XLogP of 3.87, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,10S,11S,12R,13S)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-4-[(2R,5R)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,11,13-hexamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 142203921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).