[(2R,3S,4S,5R,6R)-5-acetyloxy-6-[[(3E,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate

C45H69NO16 — CID 11040224

IUPAC[(2R,3S,4S,5R,6R)-5-acetyloxy-6-[[(3E,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
SMILESCC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@H]1OC
InChIInChI=1S/C45H69NO16/c1-14-35-33(23-55-44-43(54-13)42(53-12)40(28(6)56-44)59-30(8)49)21-24(2)15-17-34(51)26(4)22-32(19-20-47)38(25(3)16-18-36(52)61-35)62-45-41(60-31(9)50)37(46(10)11)39(27(5)57-45)58-29(7)48/h15-18,20-21,25-28,32-33,35,37-45H,14,19,22-23H2,1-13H3/b17-15+,18-16+,24-21+/t25-,26+,27+,28+,32-,33+,35+,37-,38+,39+,40+,41+,42+,43+,44+,45-/m0/s1
InChIKeyRNDKXEDSCVLUSF-WFQYPJDXSA-N
MW880.04 g/mol
LogP4.08
Rot. Bonds14

About [(2R,3S,4S,5R,6R)-5-acetyloxy-6-[[(3E,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate

[(2R,3S,4S,5R,6R)-5-acetyloxy-6-[[(3E,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate (PubChem CID 11040224) has the molecular formula C45H69NO16 and a molecular weight of 880.04 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-acetyloxy-6-[[(3E,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-5-acetyloxy-6-[[(3E,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
PubChem CID11040224
Molecular FormulaC45H69NO16
Molecular Weight880.04 g/mol
Exact Mass879.46
IUPAC Name[(2R,3S,4S,5R,6R)-5-acetyloxy-6-[[(3E,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
SMILESCC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@H]1OC
InChIInChI=1S/C45H69NO16/c1-14-35-33(23-55-44-43(54-13)42(53-12)40(28(6)56-44)59-30(8)49)21-24(2)15-17-34(51)26(4)22-32(19-20-47)38(25(3)16-18-36(52)61-35)62-45-41(60-31(9)50)37(46(10)11)39(27(5)57-45)58-29(7)48/h15-18,20-21,25-28,32-33,35,37-45H,14,19,22-23H2,1-13H3/b17-15+,18-16+,24-21+/t25-,26+,27+,28+,32-,33+,35+,37-,38+,39+,40+,41+,42+,43+,44+,45-/m0/s1
InChIKeyRNDKXEDSCVLUSF-WFQYPJDXSA-N
XLogP4.08
TPSA197.96 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.04
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-5-acetyloxy-6-[[(3E,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
CID 11764529
[(3S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-15-[[(2R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-4-hydroxy-16-iodo-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
CID 89294930
[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate
CID 11320396
ethyl (E)-4-[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]but-2-enoate
CID 11332251
[(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyl-5-[(E)-3-quinolin-3-ylprop-1-enoxy]oxan-3-yl] acetate
CID 11355116
[(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
CID 162973788
[(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-5-ethyl-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraen-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
CID 140523439
[(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(1,3-dioxolan-2-ylmethyl)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyl-5-(2-phenylethylcarbamoyloxy)oxan-3-yl] acetate
CID 11309168
[(2R,3R,4S,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-2-[[(4R,5S,7R,9R,11Z,13E,15R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyloxan-3-yl] dihydrogen phosphate
CID 177473449
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(4R,5S,7R,9R,11E,13Z,15R)-4-acetyloxy-15-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
CID 177486301
2-[(4R,5S,6S,9S,11E,13E,15R,16R)-6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 162916971
2-[(4R,5S,6S,7R,9R,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 131664139

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-5-acetyloxy-6-[[(3E,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-5-acetyloxy-6-[[(3E,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate (CID 11040224) is [(2R,3S,4S,5R,6R)-5-acetyloxy-6-[[(3E,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-5-acetyloxy-6-[[(3E,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-5-acetyloxy-6-[[(3E,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@H]1OC.
What is the InChIKey of [(2R,3S,4S,5R,6R)-5-acetyloxy-6-[[(3E,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?
The InChIKey is RNDKXEDSCVLUSF-WFQYPJDXSA-N. The full InChI is InChI=1S/C45H69NO16/c1-14-35-33(23-55-44-43(54-13)42(53-12)40(28(6)56-44)59-30(8)49)21-24(2)15-17-34(51)26(4)22-32(19-20-47)38(25(3)16-18-36(52)61-35)62-45-41(60-31(9)50)37(46(10)11)39(27(5)57-45)58-29(7)48/h15-18,20-21,25-28,32-33,35,37-45H,14,19,22-23H2,1-13H3/b17-15+,18-16+,24-21+/t25-,26+,27+,28+,32-,33+,35+,37-,38+,39+,40+,41+,42+,43+,44+,45-/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-5-acetyloxy-6-[[(3E,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?
[(2R,3S,4S,5R,6R)-5-acetyloxy-6-[[(3E,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate has a molecular weight of 880.04 g/mol, XLogP of 4.08, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-5-acetyloxy-6-[[(3E,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 11040224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).