(2R,3R,4R,5S,8R,9S,10S,11R,12R,14R)-3,4-dideuteriooxy-11-[(2R,3S,4S,6R)-3-deuteriooxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-deuteriooxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-ethyl-12-methoxy-2,4,8,10,12,14-hexamethylcyclotetradecane-1,7-dione

C39H71NO12 — CID 25218246

IUPAC(2R,3R,4R,5S,8R,9S,10S,11R,12R,14R)-3,4-dideuteriooxy-11-[(2R,3S,4S,6R)-3-deuteriooxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-deuteriooxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-ethyl-12-methoxy-2,4,8,10,12,14-hexamethylcyclotetradecane-1,7-dione
SMILES[2H]O[C@@H]1[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O[2H])[C@H](C)O3)[C@@H](C)C(=O)C[C@H](CC)[C@@](C)(O[2H])[C@H](O[2H])[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)O[C@H](C)C[C@@H]1N(C)C
InChIInChI=1S/C39H71NO12/c1-15-26-17-28(41)22(4)32(51-29-19-37(8,47-13)34(45)25(7)50-29)24(6)35(52-36-31(43)27(40(11)12)16-21(3)49-36)38(9,48-14)18-20(2)30(42)23(5)33(44)39(26,10)46/h20-27,29,31-36,43-46H,15-19H2,1-14H3/t20-,21-,22+,23+,24+,25+,26+,27+,29+,31+,32-,33-,34+,35-,36-,37-,38-,39-/m1/s1/i43D,44D,45D,46D
InChIKeySFLSUUISPUPEID-HUADNBNPSA-N
MW750.02 g/mol
LogP3.10
Rot. Bonds12

About (2R,3R,4R,5S,8R,9S,10S,11R,12R,14R)-3,4-dideuteriooxy-11-[(2R,3S,4S,6R)-3-deuteriooxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-deuteriooxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-ethyl-12-methoxy-2,4,8,10,12,14-hexamethylcyclotetradecane-1,7-dione

(2R,3R,4R,5S,8R,9S,10S,11R,12R,14R)-3,4-dideuteriooxy-11-[(2R,3S,4S,6R)-3-deuteriooxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-deuteriooxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-ethyl-12-methoxy-2,4,8,10,12,14-hexamethylcyclotetradecane-1,7-dione (PubChem CID 25218246) has the molecular formula C39H71NO12 and a molecular weight of 750.02 g/mol. Its IUPAC name is (2R,3R,4R,5S,8R,9S,10S,11R,12R,14R)-3,4-dideuteriooxy-11-[(2R,3S,4S,6R)-3-deuteriooxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-deuteriooxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-ethyl-12-methoxy-2,4,8,10,12,14-hexamethylcyclotetradecane-1,7-dione.

Molecular Properties

Compound Name(2R,3R,4R,5S,8R,9S,10S,11R,12R,14R)-3,4-dideuteriooxy-11-[(2R,3S,4S,6R)-3-deuteriooxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-deuteriooxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-ethyl-12-methoxy-2,4,8,10,12,14-hexamethylcyclotetradecane-1,7-dione
PubChem CID25218246
Molecular FormulaC39H71NO12
Molecular Weight750.02 g/mol
Exact Mass749.52
IUPAC Name(2R,3R,4R,5S,8R,9S,10S,11R,12R,14R)-3,4-dideuteriooxy-11-[(2R,3S,4S,6R)-3-deuteriooxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-deuteriooxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-ethyl-12-methoxy-2,4,8,10,12,14-hexamethylcyclotetradecane-1,7-dione
SMILES[2H]O[C@@H]1[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O[2H])[C@H](C)O3)[C@@H](C)C(=O)C[C@H](CC)[C@@](C)(O[2H])[C@H](O[2H])[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)O[C@H](C)C[C@@H]1N(C)C
InChIInChI=1S/C39H71NO12/c1-15-26-17-28(41)22(4)32(51-29-19-37(8,47-13)34(45)25(7)50-29)24(6)35(52-36-31(43)27(40(11)12)16-21(3)49-36)38(9,48-14)18-20(2)30(42)23(5)33(44)39(26,10)46/h20-27,29,31-36,43-46H,15-19H2,1-14H3/t20-,21-,22+,23+,24+,25+,26+,27+,29+,31+,32-,33-,34+,35-,36-,37-,38-,39-/m1/s1/i43D,44D,45D,46D
InChIKeySFLSUUISPUPEID-HUADNBNPSA-N
XLogP3.10
TPSA173.68 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.02
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2R,3R,4R,5S,8R,9S,10S,11R,12R,14R)-3,4-dideuteriooxy-11-[(2R,3S,4S,6R)-3-deuteriooxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-deuteriooxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-ethyl-12-methoxy-2,4,8,10,12,14-hexamethylcyclotetradecane-1,7-dione with MolForge

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Related Compounds

(3R,4S,5S,6R,7R,9S,11S,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 22726642
trans-(7R,13S)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 71296890
(3R,4S,5S,6R,7R,9R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 58593560
(3R,4R,5S,6S,7R,9S,11R,12R,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 124744628
(3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 87259944
2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile
CID 10056124
(3R,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one
CID 58647135
(3R,4S,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one
CID 157208012
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 45038691
(3R,4R,5R,6S,7R,9S,11R,12R,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 121486734
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,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 10034134
(3R,4S,5S,6R,7R,9R,11R,12S,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 58594795

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,8R,9S,10S,11R,12R,14R)-3,4-dideuteriooxy-11-[(2R,3S,4S,6R)-3-deuteriooxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-deuteriooxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-ethyl-12-methoxy-2,4,8,10,12,14-hexamethylcyclotetradecane-1,7-dione?
The IUPAC name of (2R,3R,4R,5S,8R,9S,10S,11R,12R,14R)-3,4-dideuteriooxy-11-[(2R,3S,4S,6R)-3-deuteriooxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-deuteriooxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-ethyl-12-methoxy-2,4,8,10,12,14-hexamethylcyclotetradecane-1,7-dione (CID 25218246) is (2R,3R,4R,5S,8R,9S,10S,11R,12R,14R)-3,4-dideuteriooxy-11-[(2R,3S,4S,6R)-3-deuteriooxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-deuteriooxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-ethyl-12-methoxy-2,4,8,10,12,14-hexamethylcyclotetradecane-1,7-dione.
What is the SMILES notation for (2R,3R,4R,5S,8R,9S,10S,11R,12R,14R)-3,4-dideuteriooxy-11-[(2R,3S,4S,6R)-3-deuteriooxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-deuteriooxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-ethyl-12-methoxy-2,4,8,10,12,14-hexamethylcyclotetradecane-1,7-dione?
The canonical SMILES for (2R,3R,4R,5S,8R,9S,10S,11R,12R,14R)-3,4-dideuteriooxy-11-[(2R,3S,4S,6R)-3-deuteriooxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-deuteriooxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-ethyl-12-methoxy-2,4,8,10,12,14-hexamethylcyclotetradecane-1,7-dione is [2H]O[C@@H]1[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O[2H])[C@H](C)O3)[C@@H](C)C(=O)C[C@H](CC)[C@@](C)(O[2H])[C@H](O[2H])[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)O[C@H](C)C[C@@H]1N(C)C.
What is the InChIKey of (2R,3R,4R,5S,8R,9S,10S,11R,12R,14R)-3,4-dideuteriooxy-11-[(2R,3S,4S,6R)-3-deuteriooxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-deuteriooxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-ethyl-12-methoxy-2,4,8,10,12,14-hexamethylcyclotetradecane-1,7-dione?
The InChIKey is SFLSUUISPUPEID-HUADNBNPSA-N. The full InChI is InChI=1S/C39H71NO12/c1-15-26-17-28(41)22(4)32(51-29-19-37(8,47-13)34(45)25(7)50-29)24(6)35(52-36-31(43)27(40(11)12)16-21(3)49-36)38(9,48-14)18-20(2)30(42)23(5)33(44)39(26,10)46/h20-27,29,31-36,43-46H,15-19H2,1-14H3/t20-,21-,22+,23+,24+,25+,26+,27+,29+,31+,32-,33-,34+,35-,36-,37-,38-,39-/m1/s1/i43D,44D,45D,46D.
What are the key properties of (2R,3R,4R,5S,8R,9S,10S,11R,12R,14R)-3,4-dideuteriooxy-11-[(2R,3S,4S,6R)-3-deuteriooxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-deuteriooxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-ethyl-12-methoxy-2,4,8,10,12,14-hexamethylcyclotetradecane-1,7-dione?
(2R,3R,4R,5S,8R,9S,10S,11R,12R,14R)-3,4-dideuteriooxy-11-[(2R,3S,4S,6R)-3-deuteriooxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-deuteriooxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-ethyl-12-methoxy-2,4,8,10,12,14-hexamethylcyclotetradecane-1,7-dione has a molecular weight of 750.02 g/mol, XLogP of 3.10, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,8R,9S,10S,11R,12R,14R)-3,4-dideuteriooxy-11-[(2R,3S,4S,6R)-3-deuteriooxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-deuteriooxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-ethyl-12-methoxy-2,4,8,10,12,14-hexamethylcyclotetradecane-1,7-dione is sourced from PubChem (CID 25218246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).