6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-(1-methylsulfanylethyl)-oxacyclotetradecane-2,10-dione

C38H69NO12S — CID 59966720

IUPAC6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-(1-methylsulfanylethyl)-oxacyclotetradecane-2,10-dione
SMILESCOC1(C)CC(OC2C(C)C(=O)OC(C(C)SC)C(C)C(O)C(C)C(=O)C(C)CC(C)(O)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O
InChIInChI=1S/C38H69NO12S/c1-18-16-37(9,45)34(51-36-30(42)26(39(11)12)15-19(2)47-36)22(5)31(49-27-17-38(10,46-13)33(43)24(7)48-27)23(6)35(44)50-32(25(8)52-14)21(4)29(41)20(3)28(18)40/h18-27,29-34,36,41-43,45H,15-17H2,1-14H3
InChIKeyKIZRHQYLFABJAA-UHFFFAOYSA-N
MW764.03 g/mol
LogP3.01
Rot. Bonds8

About 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-(1-methylsulfanylethyl)-oxacyclotetradecane-2,10-dione

6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-(1-methylsulfanylethyl)-oxacyclotetradecane-2,10-dione (PubChem CID 59966720) has the molecular formula C38H69NO12S and a molecular weight of 764.03 g/mol. Its IUPAC name is 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-(1-methylsulfanylethyl)-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-(1-methylsulfanylethyl)-oxacyclotetradecane-2,10-dione
PubChem CID59966720
Molecular FormulaC38H69NO12S
Molecular Weight764.03 g/mol
Exact Mass763.45
IUPAC Name6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-(1-methylsulfanylethyl)-oxacyclotetradecane-2,10-dione
SMILESCOC1(C)CC(OC2C(C)C(=O)OC(C(C)SC)C(C)C(O)C(C)C(=O)C(C)CC(C)(O)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O
InChIInChI=1S/C38H69NO12S/c1-18-16-37(9,45)34(51-36-30(42)26(39(11)12)15-19(2)47-36)22(5)31(49-27-17-38(10,46-13)33(43)24(7)48-27)23(6)35(44)50-32(25(8)52-14)21(4)29(41)20(3)28(18)40/h18-27,29-34,36,41-43,45H,15-17H2,1-14H3
InChIKeyKIZRHQYLFABJAA-UHFFFAOYSA-N
XLogP3.01
TPSA173.68 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.03
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-(1-methylsulfanylethyl)-oxacyclotetradecane-2,10-dione with MolForge

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Related Compounds

(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-(3-methylcyclobutyl)-oxacyclotetradecane-2,10-dione
CID 163000544
(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,9R,11R,12R,13S,14R)-6-[(3R,6R)-4-(dimethylamino)-3-hydroxy-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 91434318
(3R,4S,5S,6R,7R,9R,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 66899541
(3R,5S,6R,7R,9R,12R,13S)-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 134081643
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 124822555
(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
(3R,5S,7R,14R)-6-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 90746906
(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl((111C)methyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 131885592
(3R,4S,5S,6R,7R,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 90473776
sodium;(3R,4S,5S,6R,7R,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;hydride
CID 173181950
6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7-hydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10,12-trione
CID 22962083

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-(1-methylsulfanylethyl)-oxacyclotetradecane-2,10-dione?
The IUPAC name of 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-(1-methylsulfanylethyl)-oxacyclotetradecane-2,10-dione (CID 59966720) is 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-(1-methylsulfanylethyl)-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-(1-methylsulfanylethyl)-oxacyclotetradecane-2,10-dione?
The canonical SMILES for 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-(1-methylsulfanylethyl)-oxacyclotetradecane-2,10-dione is COC1(C)CC(OC2C(C)C(=O)OC(C(C)SC)C(C)C(O)C(C)C(=O)C(C)CC(C)(O)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O.
What is the InChIKey of 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-(1-methylsulfanylethyl)-oxacyclotetradecane-2,10-dione?
The InChIKey is KIZRHQYLFABJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H69NO12S/c1-18-16-37(9,45)34(51-36-30(42)26(39(11)12)15-19(2)47-36)22(5)31(49-27-17-38(10,46-13)33(43)24(7)48-27)23(6)35(44)50-32(25(8)52-14)21(4)29(41)20(3)28(18)40/h18-27,29-34,36,41-43,45H,15-17H2,1-14H3.
What are the key properties of 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-(1-methylsulfanylethyl)-oxacyclotetradecane-2,10-dione?
6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-(1-methylsulfanylethyl)-oxacyclotetradecane-2,10-dione has a molecular weight of 764.03 g/mol, XLogP of 3.01, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-(1-methylsulfanylethyl)-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 59966720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).