[(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate

C32H56O12 — CID 100981352

IUPAC[(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate
SMILESCO[C@@H](CCOC(C)=O)[C@@H](C)[C@H](C[C@H](OC)[C@H](C)CC[C@@H](OC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)CCOC(C)=O)OC(C)=O
InChIInChI=1S/C32H56O12/c1-19(30(39-11)18-31(43-26(8)36)21(3)28(38-10)15-17-41-24(6)34)12-13-29(42-25(7)35)22(4)32(44-27(9)37)20(2)14-16-40-23(5)33/h19-22,28-32H,12-18H2,1-11H3/t19-,20-,21-,22+,28+,29-,30+,31+,32-/m1/s1
InChIKeyMGRZNACXIHMSMR-GIKBNEMASA-N
MW632.79 g/mol
LogP4.43
Rot. Bonds22

About [(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate

[(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate (PubChem CID 100981352) has the molecular formula C32H56O12 and a molecular weight of 632.79 g/mol. Its IUPAC name is [(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate
PubChem CID100981352
Molecular FormulaC32H56O12
Molecular Weight632.79 g/mol
Exact Mass632.38
IUPAC Name[(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate
SMILESCO[C@@H](CCOC(C)=O)[C@@H](C)[C@H](C[C@H](OC)[C@H](C)CC[C@@H](OC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)CCOC(C)=O)OC(C)=O
InChIInChI=1S/C32H56O12/c1-19(30(39-11)18-31(43-26(8)36)21(3)28(38-10)15-17-41-24(6)34)12-13-29(42-25(7)35)22(4)32(44-27(9)37)20(2)14-16-40-23(5)33/h19-22,28-32H,12-18H2,1-11H3/t19-,20-,21-,22+,28+,29-,30+,31+,32-/m1/s1
InChIKeyMGRZNACXIHMSMR-GIKBNEMASA-N
XLogP4.43
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate?
The IUPAC name of [(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate (CID 100981352) is [(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate.
What is the SMILES notation for [(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate?
The canonical SMILES for [(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate is CO[C@@H](CCOC(C)=O)[C@@H](C)[C@H](C[C@H](OC)[C@H](C)CC[C@@H](OC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)CCOC(C)=O)OC(C)=O.
What is the InChIKey of [(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate?
The InChIKey is MGRZNACXIHMSMR-GIKBNEMASA-N. The full InChI is InChI=1S/C32H56O12/c1-19(30(39-11)18-31(43-26(8)36)21(3)28(38-10)15-17-41-24(6)34)12-13-29(42-25(7)35)22(4)32(44-27(9)37)20(2)14-16-40-23(5)33/h19-22,28-32H,12-18H2,1-11H3/t19-,20-,21-,22+,28+,29-,30+,31+,32-/m1/s1.
What are the key properties of [(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate?
[(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate has a molecular weight of 632.79 g/mol, XLogP of 4.43, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate is sourced from PubChem (CID 100981352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).