[(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,19E,23S,24S)-6-[[(2R)-3,4-dimethoxy-5-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-5-iodo-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,19-trien-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate

C50H80INO16Si — CID 89295544

IUPAC[(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,19E,23S,24S)-6-[[(2R)-3,4-dimethoxy-5-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-5-iodo-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,19-trien-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
SMILESCC[Si](CC)(CC)OC1=CO[C@@H](OC[C@H]2/C=C(C)/C=C/C(=O)[C@H](C)C[C@@H]3CCOC/C=C/CO[C@H](CC(=O)O[C@@H]2I)[C@H](C)[C@H]3O[C@@H]2OC(C)[C@@H](OC(C)=O)C(N(C)C)C2OC(C)=O)C(OC)C1OC
InChIInChI=1S/C50H80INO16Si/c1-14-69(15-2,16-3)68-40-29-62-49(47(58-13)45(40)57-12)61-28-37-25-30(4)19-20-38(55)31(5)26-36-21-24-59-22-17-18-23-60-39(27-41(56)66-48(37)51)32(6)43(36)67-50-46(65-35(9)54)42(52(10)11)44(33(7)63-50)64-34(8)53/h17-20,25,29,31-33,36-37,39,42-50H,14-16,21-24,26-28H2,1-13H3/b18-17+,20-19+,30-25+/t31-,32+,33?,36+,37-,39-,42?,43-,44-,45?,46?,47?,48+,49-,50+/m1/s1
InChIKeyOVPHSAMOKFSBNF-YQSYWLLKSA-N
MW1106.17 g/mol
LogP7.21
Rot. Bonds15

About [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,19E,23S,24S)-6-[[(2R)-3,4-dimethoxy-5-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-5-iodo-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,19-trien-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate

[(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,19E,23S,24S)-6-[[(2R)-3,4-dimethoxy-5-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-5-iodo-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,19-trien-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate (PubChem CID 89295544) has the molecular formula C50H80INO16Si and a molecular weight of 1106.17 g/mol. Its IUPAC name is [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,19E,23S,24S)-6-[[(2R)-3,4-dimethoxy-5-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-5-iodo-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,19-trien-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,19E,23S,24S)-6-[[(2R)-3,4-dimethoxy-5-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-5-iodo-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,19-trien-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
PubChem CID89295544
Molecular FormulaC50H80INO16Si
Molecular Weight1106.17 g/mol
Exact Mass1105.43
IUPAC Name[(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,19E,23S,24S)-6-[[(2R)-3,4-dimethoxy-5-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-5-iodo-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,19-trien-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
SMILESCC[Si](CC)(CC)OC1=CO[C@@H](OC[C@H]2/C=C(C)/C=C/C(=O)[C@H](C)C[C@@H]3CCOC/C=C/CO[C@H](CC(=O)O[C@@H]2I)[C@H](C)[C@H]3O[C@@H]2OC(C)[C@@H](OC(C)=O)C(N(C)C)C2OC(C)=O)C(OC)C1OC
InChIInChI=1S/C50H80INO16Si/c1-14-69(15-2,16-3)68-40-29-62-49(47(58-13)45(40)57-12)61-28-37-25-30(4)19-20-38(55)31(5)26-36-21-24-59-22-17-18-23-60-39(27-41(56)66-48(37)51)32(6)43(36)67-50-46(65-35(9)54)42(52(10)11)44(33(7)63-50)64-34(8)53/h17-20,25,29,31-33,36-37,39,42-50H,14-16,21-24,26-28H2,1-13H3/b18-17+,20-19+,30-25+/t31-,32+,33?,36+,37-,39-,42?,43-,44-,45?,46?,47?,48+,49-,50+/m1/s1
InChIKeyOVPHSAMOKFSBNF-YQSYWLLKSA-N
XLogP7.21
TPSA182.28 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.17
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,19E,23S,24S)-6-[[(2R)-3,4-dimethoxy-5-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-5-iodo-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,19-trien-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate with MolForge

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Related Compounds

CID 57696372
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CID 57825760
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CID 57893309
CID 57893309
CID 57893321
CID 57893321
CID 59067012
CID 59067012
CID 59067019
CID 59067019
CID 59067020
CID 59067020
CID 59107639
CID 59107639
CID 59107640
CID 59107640
CID 59118569
CID 59118569
CID 59661881
CID 59661881
CID 59661886
CID 59661886

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,19E,23S,24S)-6-[[(2R)-3,4-dimethoxy-5-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-5-iodo-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,19-trien-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?
The IUPAC name of [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,19E,23S,24S)-6-[[(2R)-3,4-dimethoxy-5-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-5-iodo-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,19-trien-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate (CID 89295544) is [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,19E,23S,24S)-6-[[(2R)-3,4-dimethoxy-5-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-5-iodo-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,19-trien-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,19E,23S,24S)-6-[[(2R)-3,4-dimethoxy-5-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-5-iodo-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,19-trien-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,19E,23S,24S)-6-[[(2R)-3,4-dimethoxy-5-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-5-iodo-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,19-trien-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate is CC[Si](CC)(CC)OC1=CO[C@@H](OC[C@H]2/C=C(C)/C=C/C(=O)[C@H](C)C[C@@H]3CCOC/C=C/CO[C@H](CC(=O)O[C@@H]2I)[C@H](C)[C@H]3O[C@@H]2OC(C)[C@@H](OC(C)=O)C(N(C)C)C2OC(C)=O)C(OC)C1OC.
What is the InChIKey of [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,19E,23S,24S)-6-[[(2R)-3,4-dimethoxy-5-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-5-iodo-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,19-trien-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?
The InChIKey is OVPHSAMOKFSBNF-YQSYWLLKSA-N. The full InChI is InChI=1S/C50H80INO16Si/c1-14-69(15-2,16-3)68-40-29-62-49(47(58-13)45(40)57-12)61-28-37-25-30(4)19-20-38(55)31(5)26-36-21-24-59-22-17-18-23-60-39(27-41(56)66-48(37)51)32(6)43(36)67-50-46(65-35(9)54)42(52(10)11)44(33(7)63-50)64-34(8)53/h17-20,25,29,31-33,36-37,39,42-50H,14-16,21-24,26-28H2,1-13H3/b18-17+,20-19+,30-25+/t31-,32+,33?,36+,37-,39-,42?,43-,44-,45?,46?,47?,48+,49-,50+/m1/s1.
What are the key properties of [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,19E,23S,24S)-6-[[(2R)-3,4-dimethoxy-5-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-5-iodo-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,19-trien-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?
[(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,19E,23S,24S)-6-[[(2R)-3,4-dimethoxy-5-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-5-iodo-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,19-trien-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate has a molecular weight of 1106.17 g/mol, XLogP of 7.21, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,19E,23S,24S)-6-[[(2R)-3,4-dimethoxy-5-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-5-iodo-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,19-trien-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 89295544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).