[(3R,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,21S,22S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-19-ethenyl-5-ethyl-8,12,21-trimethyl-3,11-dioxo-4,17,20-trioxabicyclo[12.6.2]docosa-7,9-dien-22-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate

C48H77NO15 — CID 59661881

IUPAC[(3R,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,21S,22S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-19-ethenyl-5-ethyl-8,12,21-trimethyl-3,11-dioxo-4,17,20-trioxabicyclo[12.6.2]docosa-7,9-dien-22-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
SMILESC=CC1COCC[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]3OC(C)[C@H](C)[C@H](OC)C3OC)[C@@H](CC)OC(=O)C[C@@H](O1)[C@H](C)[C@H]2O[C@@H]1OC(C)[C@H](OC(C)=O)C(N(C)C)C1OC(C)=O
InChIInChI=1S/C48H77NO15/c1-15-36-25-56-20-19-34-22-27(4)37(52)18-17-26(3)21-35(24-57-47-46(55-14)43(54-13)28(5)30(7)58-47)38(16-2)63-40(53)23-39(62-36)29(6)42(34)64-48-45(61-33(10)51)41(49(11)12)44(31(8)59-48)60-32(9)50/h15,17-18,21,27-31,34-36,38-39,41-48H,1,16,19-20,22-25H2,2-14H3/b18-17+,26-21+/t27-,28+,29+,30?,31?,34+,35-,36?,38-,39-,41?,42-,43+,44+,45?,46?,47-,48+/m1/s1
InChIKeyVBPKUFTUPRGADR-XKYYZUCCSA-N
MW908.14 g/mol
LogP5.39
Rot. Bonds12

About [(3R,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,21S,22S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-19-ethenyl-5-ethyl-8,12,21-trimethyl-3,11-dioxo-4,17,20-trioxabicyclo[12.6.2]docosa-7,9-dien-22-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate

[(3R,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,21S,22S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-19-ethenyl-5-ethyl-8,12,21-trimethyl-3,11-dioxo-4,17,20-trioxabicyclo[12.6.2]docosa-7,9-dien-22-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate (PubChem CID 59661881) has the molecular formula C48H77NO15 and a molecular weight of 908.14 g/mol. Its IUPAC name is [(3R,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,21S,22S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-19-ethenyl-5-ethyl-8,12,21-trimethyl-3,11-dioxo-4,17,20-trioxabicyclo[12.6.2]docosa-7,9-dien-22-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,21S,22S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-19-ethenyl-5-ethyl-8,12,21-trimethyl-3,11-dioxo-4,17,20-trioxabicyclo[12.6.2]docosa-7,9-dien-22-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
PubChem CID59661881
Molecular FormulaC48H77NO15
Molecular Weight908.14 g/mol
Exact Mass907.53
IUPAC Name[(3R,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,21S,22S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-19-ethenyl-5-ethyl-8,12,21-trimethyl-3,11-dioxo-4,17,20-trioxabicyclo[12.6.2]docosa-7,9-dien-22-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
SMILESC=CC1COCC[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]3OC(C)[C@H](C)[C@H](OC)C3OC)[C@@H](CC)OC(=O)C[C@@H](O1)[C@H](C)[C@H]2O[C@@H]1OC(C)[C@H](OC(C)=O)C(N(C)C)C1OC(C)=O
InChIInChI=1S/C48H77NO15/c1-15-36-25-56-20-19-34-22-27(4)37(52)18-17-26(3)21-35(24-57-47-46(55-14)43(54-13)28(5)30(7)58-47)38(16-2)63-40(53)23-39(62-36)29(6)42(34)64-48-45(61-33(10)51)41(49(11)12)44(31(8)59-48)60-32(9)50/h15,17-18,21,27-31,34-36,38-39,41-48H,1,16,19-20,22-25H2,2-14H3/b18-17+,26-21+/t27-,28+,29+,30?,31?,34+,35-,36?,38-,39-,41?,42-,43+,44+,45?,46?,47-,48+/m1/s1
InChIKeyVBPKUFTUPRGADR-XKYYZUCCSA-N
XLogP5.39
TPSA173.05 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.14
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(3R,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,21S,22S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-19-ethenyl-5-ethyl-8,12,21-trimethyl-3,11-dioxo-4,17,20-trioxabicyclo[12.6.2]docosa-7,9-dien-22-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,21S,22S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-19-ethenyl-5-ethyl-8,12,21-trimethyl-3,11-dioxo-4,17,20-trioxabicyclo[12.6.2]docosa-7,9-dien-22-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?
The IUPAC name of [(3R,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,21S,22S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-19-ethenyl-5-ethyl-8,12,21-trimethyl-3,11-dioxo-4,17,20-trioxabicyclo[12.6.2]docosa-7,9-dien-22-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate (CID 59661881) is [(3R,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,21S,22S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-19-ethenyl-5-ethyl-8,12,21-trimethyl-3,11-dioxo-4,17,20-trioxabicyclo[12.6.2]docosa-7,9-dien-22-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,21S,22S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-19-ethenyl-5-ethyl-8,12,21-trimethyl-3,11-dioxo-4,17,20-trioxabicyclo[12.6.2]docosa-7,9-dien-22-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(3R,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,21S,22S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-19-ethenyl-5-ethyl-8,12,21-trimethyl-3,11-dioxo-4,17,20-trioxabicyclo[12.6.2]docosa-7,9-dien-22-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate is C=CC1COCC[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]3OC(C)[C@H](C)[C@H](OC)C3OC)[C@@H](CC)OC(=O)C[C@@H](O1)[C@H](C)[C@H]2O[C@@H]1OC(C)[C@H](OC(C)=O)C(N(C)C)C1OC(C)=O.
What is the InChIKey of [(3R,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,21S,22S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-19-ethenyl-5-ethyl-8,12,21-trimethyl-3,11-dioxo-4,17,20-trioxabicyclo[12.6.2]docosa-7,9-dien-22-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?
The InChIKey is VBPKUFTUPRGADR-XKYYZUCCSA-N. The full InChI is InChI=1S/C48H77NO15/c1-15-36-25-56-20-19-34-22-27(4)37(52)18-17-26(3)21-35(24-57-47-46(55-14)43(54-13)28(5)30(7)58-47)38(16-2)63-40(53)23-39(62-36)29(6)42(34)64-48-45(61-33(10)51)41(49(11)12)44(31(8)59-48)60-32(9)50/h15,17-18,21,27-31,34-36,38-39,41-48H,1,16,19-20,22-25H2,2-14H3/b18-17+,26-21+/t27-,28+,29+,30?,31?,34+,35-,36?,38-,39-,41?,42-,43+,44+,45?,46?,47-,48+/m1/s1.
What are the key properties of [(3R,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,21S,22S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-19-ethenyl-5-ethyl-8,12,21-trimethyl-3,11-dioxo-4,17,20-trioxabicyclo[12.6.2]docosa-7,9-dien-22-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?
[(3R,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,21S,22S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-19-ethenyl-5-ethyl-8,12,21-trimethyl-3,11-dioxo-4,17,20-trioxabicyclo[12.6.2]docosa-7,9-dien-22-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate has a molecular weight of 908.14 g/mol, XLogP of 5.39, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,21S,22S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-19-ethenyl-5-ethyl-8,12,21-trimethyl-3,11-dioxo-4,17,20-trioxabicyclo[12.6.2]docosa-7,9-dien-22-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 59661881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).