(3R,4S,5S,6R,9R,10S,11S,12R,13R,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one

C39H72O8 — CID 59078477

IUPAC(3R,4S,5S,6R,9R,10S,11S,12R,13R,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C39H72O8/c1-16-30-24(6)33(41)25(7)32(40)21(3)18-39(14,15)35(47-37-23(5)20(2)17-22(4)43-37)26(8)34(27(9)36(42)45-30)46-31-19-38(12,13)28(10)29(11)44-31/h20-35,37,40-41H,16-19H2,1-15H3/t20-,21+,22+,23+,24-,25-,26-,27+,28-,29-,30+,31?,32-,33-,34-,35+,37?/m0/s1
InChIKeyOIZDJIPIKFCKIW-OFFJOWNHSA-N
MW669.00 g/mol
LogP7.62
Rot. Bonds5

About (3R,4S,5S,6R,9R,10S,11S,12R,13R,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one

(3R,4S,5S,6R,9R,10S,11S,12R,13R,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one (PubChem CID 59078477) has the molecular formula C39H72O8 and a molecular weight of 669.00 g/mol. Its IUPAC name is (3R,4S,5S,6R,9R,10S,11S,12R,13R,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R,9R,10S,11S,12R,13R,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
PubChem CID59078477
Molecular FormulaC39H72O8
Molecular Weight669.00 g/mol
Exact Mass668.52
IUPAC Name(3R,4S,5S,6R,9R,10S,11S,12R,13R,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C39H72O8/c1-16-30-24(6)33(41)25(7)32(40)21(3)18-39(14,15)35(47-37-23(5)20(2)17-22(4)43-37)26(8)34(27(9)36(42)45-30)46-31-19-38(12,13)28(10)29(11)44-31/h20-35,37,40-41H,16-19H2,1-15H3/t20-,21+,22+,23+,24-,25-,26-,27+,28-,29-,30+,31?,32-,33-,34-,35+,37?/m0/s1
InChIKeyOIZDJIPIKFCKIW-OFFJOWNHSA-N
XLogP7.62
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.00
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,4S,5S,6R,9R,10S,11S,12R,13R,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
CID 168207
Desacetyllankamycin
CID 198134
Vizantin
CID 46186776
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-tetradecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tetradecylhexadecanoate
CID 10996846
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-dodecyltetradecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-dodecyltetradecanoate
CID 46194005
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
CID 46194006
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate
CID 46194134
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate
CID 46194135
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate
CID 46194260
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-tridecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-tridecylhexadecanoate
CID 46195663
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-dodecylpentadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-dodecylpentadecanoate
CID 46195802
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate
CID 46195803

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,9R,10S,11S,12R,13R,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one?
The IUPAC name of (3R,4S,5S,6R,9R,10S,11S,12R,13R,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one (CID 59078477) is (3R,4S,5S,6R,9R,10S,11S,12R,13R,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one.
What is the SMILES notation for (3R,4S,5S,6R,9R,10S,11S,12R,13R,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one?
The canonical SMILES for (3R,4S,5S,6R,9R,10S,11S,12R,13R,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of (3R,4S,5S,6R,9R,10S,11S,12R,13R,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one?
The InChIKey is OIZDJIPIKFCKIW-OFFJOWNHSA-N. The full InChI is InChI=1S/C39H72O8/c1-16-30-24(6)33(41)25(7)32(40)21(3)18-39(14,15)35(47-37-23(5)20(2)17-22(4)43-37)26(8)34(27(9)36(42)45-30)46-31-19-38(12,13)28(10)29(11)44-31/h20-35,37,40-41H,16-19H2,1-15H3/t20-,21+,22+,23+,24-,25-,26-,27+,28-,29-,30+,31?,32-,33-,34-,35+,37?/m0/s1.
What are the key properties of (3R,4S,5S,6R,9R,10S,11S,12R,13R,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one?
(3R,4S,5S,6R,9R,10S,11S,12R,13R,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one has a molecular weight of 669.00 g/mol, XLogP of 7.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,9R,10S,11S,12R,13R,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one is sourced from PubChem (CID 59078477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).