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

C39H70O8 — CID 59078305

IUPAC(3R,4S,5S,6R,9R,10S,11S,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11-hexamethyl-13-methylidene-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
SMILESC=C1C(O)[C@@H](C)[C@@H](O)[C@H](C)CC(C)(C)[C@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2C)[C@@H](C)[C@H](O[C@H]2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@@H](C)C(=O)O[C@@H]1CC
InChIInChI=1S/C39H70O8/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/h20-23,25-35,37,40-41H,6,16-19H2,1-5,7-15H3/t20-,21+,22+,23+,25-,26-,27+,28-,29-,30+,31-,32-,33?,34-,35+,37-/m0/s1
InChIKeyBIFNZDPEVUWGIX-FGYFMSCOSA-N
MW666.98 g/mol
LogP7.54
Rot. Bonds5

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

(3R,4S,5S,6R,9R,10S,11S,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11-hexamethyl-13-methylidene-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one (PubChem CID 59078305) has the molecular formula C39H70O8 and a molecular weight of 666.98 g/mol. Its IUPAC name is (3R,4S,5S,6R,9R,10S,11S,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11-hexamethyl-13-methylidene-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R,9R,10S,11S,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11-hexamethyl-13-methylidene-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
PubChem CID59078305
Molecular FormulaC39H70O8
Molecular Weight666.98 g/mol
Exact Mass666.51
IUPAC Name(3R,4S,5S,6R,9R,10S,11S,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11-hexamethyl-13-methylidene-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
SMILESC=C1C(O)[C@@H](C)[C@@H](O)[C@H](C)CC(C)(C)[C@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2C)[C@@H](C)[C@H](O[C@H]2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@@H](C)C(=O)O[C@@H]1CC
InChIInChI=1S/C39H70O8/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/h20-23,25-35,37,40-41H,6,16-19H2,1-5,7-15H3/t20-,21+,22+,23+,25-,26-,27+,28-,29-,30+,31-,32-,33?,34-,35+,37-/m0/s1
InChIKeyBIFNZDPEVUWGIX-FGYFMSCOSA-N
XLogP7.54
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.98
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

(2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 101244646
(1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
CID 101244648
(1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
CID 146162099
(1R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
CID 59078288
(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-7-tritiooxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
CID 59078325
[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate
CID 59078327
(3R,4S,5S,6R,9R,11R,12S,13R,14R)-14-ethyl-12-hydroxy-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-oxacyclotetradecane-2,10-dione
CID 59078332
(3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
CID 59078383
(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
CID 59078432
(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
(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-methylidene-oxacyclotetradecan-2-one
CID 60092019
(3R,4S,5S,6R,9R,10S,11S,12R,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11-hexamethyl-13-methylidene-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 60092024

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,9R,10S,11S,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11-hexamethyl-13-methylidene-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one?
The IUPAC name of (3R,4S,5S,6R,9R,10S,11S,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11-hexamethyl-13-methylidene-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one (CID 59078305) is (3R,4S,5S,6R,9R,10S,11S,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11-hexamethyl-13-methylidene-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,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,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11-hexamethyl-13-methylidene-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one?
The canonical SMILES for (3R,4S,5S,6R,9R,10S,11S,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11-hexamethyl-13-methylidene-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one is C=C1C(O)[C@@H](C)[C@@H](O)[C@H](C)CC(C)(C)[C@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2C)[C@@H](C)[C@H](O[C@H]2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@@H](C)C(=O)O[C@@H]1CC.
What is the InChIKey of (3R,4S,5S,6R,9R,10S,11S,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11-hexamethyl-13-methylidene-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one?
The InChIKey is BIFNZDPEVUWGIX-FGYFMSCOSA-N. The full InChI is InChI=1S/C39H70O8/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/h20-23,25-35,37,40-41H,6,16-19H2,1-5,7-15H3/t20-,21+,22+,23+,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,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11-hexamethyl-13-methylidene-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one?
(3R,4S,5S,6R,9R,10S,11S,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11-hexamethyl-13-methylidene-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one has a molecular weight of 666.98 g/mol, XLogP of 7.54, 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,14R)-14-ethyl-10,12-dihydroxy-3,5,7,7,9,11-hexamethyl-13-methylidene-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one is sourced from PubChem (CID 59078305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).