[(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4R,5S)-3-acetyloxy-4-[(2S,3R,4R,5R)-3-(4-methoxybenzoyl)oxy-4,5-bis(triethylsilyloxy)oxan-2-yl]oxy-5-triethylsilyloxyoxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] 2-(azidomethyl)benzoate

C79H131N3O16Si4 — CID 11549985

IUPAC[(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4R,5S)-3-acetyloxy-4-[(2S,3R,4R,5R)-3-(4-methoxybenzoyl)oxy-4,5-bis(triethylsilyloxy)oxan-2-yl]oxy-5-triethylsilyloxyoxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] 2-(azidomethyl)benzoate
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](OC(=O)c2ccc(OC)cc2)[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@]3(O)[C@H](C)C(CCC(C)C)OC(=O)c3ccccc3CN=[N+]=[N-])OC[C@@H]2O[Si](CC)(CC)CC)OC[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C79H131N3O16Si4/c1-22-100(23-2,24-3)96-65-50-88-74(70(90-54(13)83)68(65)94-75-71(93-72(84)55-36-39-58(87-19)40-37-55)69(98-102(28-7,29-8)30-9)66(51-89-75)97-101(25-4,26-5)27-6)92-67-48-63-61-41-38-57-47-59(95-99(20,21)76(14,15)16)43-45-77(57,17)62(61)44-46-78(63,18)79(67,86)53(12)64(42-35-52(10)11)91-73(85)60-34-32-31-33-56(60)49-81-82-80/h31-34,36-40,52-53,59,61-71,74-75,86H,22-30,35,41-51H2,1-21H3/t53-,59+,61-,62+,63+,64?,65+,66-,67+,68+,69+,70-,71-,74+,75+,77+,78+,79-/m1/s1
InChIKeyVCUYJFBXRFLAJF-OHPMOURDSA-N
MW1491.27 g/mol
LogP18.61
Rot. Bonds34

About [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4R,5S)-3-acetyloxy-4-[(2S,3R,4R,5R)-3-(4-methoxybenzoyl)oxy-4,5-bis(triethylsilyloxy)oxan-2-yl]oxy-5-triethylsilyloxyoxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] 2-(azidomethyl)benzoate

[(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4R,5S)-3-acetyloxy-4-[(2S,3R,4R,5R)-3-(4-methoxybenzoyl)oxy-4,5-bis(triethylsilyloxy)oxan-2-yl]oxy-5-triethylsilyloxyoxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] 2-(azidomethyl)benzoate (PubChem CID 11549985) has the molecular formula C79H131N3O16Si4 and a molecular weight of 1491.27 g/mol. Its IUPAC name is [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4R,5S)-3-acetyloxy-4-[(2S,3R,4R,5R)-3-(4-methoxybenzoyl)oxy-4,5-bis(triethylsilyloxy)oxan-2-yl]oxy-5-triethylsilyloxyoxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] 2-(azidomethyl)benzoate.

Molecular Properties

Compound Name[(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4R,5S)-3-acetyloxy-4-[(2S,3R,4R,5R)-3-(4-methoxybenzoyl)oxy-4,5-bis(triethylsilyloxy)oxan-2-yl]oxy-5-triethylsilyloxyoxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] 2-(azidomethyl)benzoate
PubChem CID11549985
Molecular FormulaC79H131N3O16Si4
Molecular Weight1491.27 g/mol
Exact Mass1489.86
IUPAC Name[(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4R,5S)-3-acetyloxy-4-[(2S,3R,4R,5R)-3-(4-methoxybenzoyl)oxy-4,5-bis(triethylsilyloxy)oxan-2-yl]oxy-5-triethylsilyloxyoxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] 2-(azidomethyl)benzoate
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](OC(=O)c2ccc(OC)cc2)[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@]3(O)[C@H](C)C(CCC(C)C)OC(=O)c3ccccc3CN=[N+]=[N-])OC[C@@H]2O[Si](CC)(CC)CC)OC[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C79H131N3O16Si4/c1-22-100(23-2,24-3)96-65-50-88-74(70(90-54(13)83)68(65)94-75-71(93-72(84)55-36-39-58(87-19)40-37-55)69(98-102(28-7,29-8)30-9)66(51-89-75)97-101(25-4,26-5)27-6)92-67-48-63-61-41-38-57-47-59(95-99(20,21)76(14,15)16)43-45-77(57,17)62(61)44-46-78(63,18)79(67,86)53(12)64(42-35-52(10)11)91-73(85)60-34-32-31-33-56(60)49-81-82-80/h31-34,36-40,52-53,59,61-71,74-75,86H,22-30,35,41-51H2,1-21H3/t53-,59+,61-,62+,63+,64?,65+,66-,67+,68+,69+,70-,71-,74+,75+,77+,78+,79-/m1/s1
InChIKeyVCUYJFBXRFLAJF-OHPMOURDSA-N
XLogP18.61
TPSA230.96 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001491.27
LogP ≤ 518.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4R,5S)-3-acetyloxy-4-[(2S,3R,4R,5R)-3-(4-methoxybenzoyl)oxy-4,5-bis(triethylsilyloxy)oxan-2-yl]oxy-5-triethylsilyloxyoxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] 2-(azidomethyl)benzoate with MolForge

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Related Compounds

[(2S,3R,4R,5R)-2-[(2S,3R,4R,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-1-(4-methylthiophen-2-yl)-1-oxopropan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-triethylsilyloxyoxan-4-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate
CID 102275073
[(2R,3S,4R,5S)-2-[(2S,3S,4R,5S)-3-acetyloxy-2-[[(3R,8S,9S,10R,13R,14R,16S,17R)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
CID 162967062
[(3S,8R,10R,13S,14S,16S,17S)-16-[3-acetyloxy-4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate
CID 90149084
[2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate
CID 90149107
[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
CID 16749469
[2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexylcarbamoyloxy]-4-hydroxyoxan-3-yl] 4-methoxybenzoate
CID 90149089
[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-dodecanoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
CID 53237451
[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3,4-dimethoxybenzoate
CID 163185216
[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2R)-1-undec-10-enoyloxypropan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
CID 53237695
[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(benzylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
CID 90147830
[2-[3-acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl] 3,4-dimethoxybenzoate
CID 75049121
bis[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,4-dicarboxylate
CID 101141333

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4R,5S)-3-acetyloxy-4-[(2S,3R,4R,5R)-3-(4-methoxybenzoyl)oxy-4,5-bis(triethylsilyloxy)oxan-2-yl]oxy-5-triethylsilyloxyoxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] 2-(azidomethyl)benzoate?
The IUPAC name of [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4R,5S)-3-acetyloxy-4-[(2S,3R,4R,5R)-3-(4-methoxybenzoyl)oxy-4,5-bis(triethylsilyloxy)oxan-2-yl]oxy-5-triethylsilyloxyoxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] 2-(azidomethyl)benzoate (CID 11549985) is [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4R,5S)-3-acetyloxy-4-[(2S,3R,4R,5R)-3-(4-methoxybenzoyl)oxy-4,5-bis(triethylsilyloxy)oxan-2-yl]oxy-5-triethylsilyloxyoxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] 2-(azidomethyl)benzoate.
What is the SMILES notation for [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4R,5S)-3-acetyloxy-4-[(2S,3R,4R,5R)-3-(4-methoxybenzoyl)oxy-4,5-bis(triethylsilyloxy)oxan-2-yl]oxy-5-triethylsilyloxyoxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] 2-(azidomethyl)benzoate?
The canonical SMILES for [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4R,5S)-3-acetyloxy-4-[(2S,3R,4R,5R)-3-(4-methoxybenzoyl)oxy-4,5-bis(triethylsilyloxy)oxan-2-yl]oxy-5-triethylsilyloxyoxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] 2-(azidomethyl)benzoate is CC[Si](CC)(CC)O[C@@H]1[C@@H](OC(=O)c2ccc(OC)cc2)[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@]3(O)[C@H](C)C(CCC(C)C)OC(=O)c3ccccc3CN=[N+]=[N-])OC[C@@H]2O[Si](CC)(CC)CC)OC[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4R,5S)-3-acetyloxy-4-[(2S,3R,4R,5R)-3-(4-methoxybenzoyl)oxy-4,5-bis(triethylsilyloxy)oxan-2-yl]oxy-5-triethylsilyloxyoxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] 2-(azidomethyl)benzoate?
The InChIKey is VCUYJFBXRFLAJF-OHPMOURDSA-N. The full InChI is InChI=1S/C79H131N3O16Si4/c1-22-100(23-2,24-3)96-65-50-88-74(70(90-54(13)83)68(65)94-75-71(93-72(84)55-36-39-58(87-19)40-37-55)69(98-102(28-7,29-8)30-9)66(51-89-75)97-101(25-4,26-5)27-6)92-67-48-63-61-41-38-57-47-59(95-99(20,21)76(14,15)16)43-45-77(57,17)62(61)44-46-78(63,18)79(67,86)53(12)64(42-35-52(10)11)91-73(85)60-34-32-31-33-56(60)49-81-82-80/h31-34,36-40,52-53,59,61-71,74-75,86H,22-30,35,41-51H2,1-21H3/t53-,59+,61-,62+,63+,64?,65+,66-,67+,68+,69+,70-,71-,74+,75+,77+,78+,79-/m1/s1.
What are the key properties of [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4R,5S)-3-acetyloxy-4-[(2S,3R,4R,5R)-3-(4-methoxybenzoyl)oxy-4,5-bis(triethylsilyloxy)oxan-2-yl]oxy-5-triethylsilyloxyoxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] 2-(azidomethyl)benzoate?
[(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4R,5S)-3-acetyloxy-4-[(2S,3R,4R,5R)-3-(4-methoxybenzoyl)oxy-4,5-bis(triethylsilyloxy)oxan-2-yl]oxy-5-triethylsilyloxyoxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] 2-(azidomethyl)benzoate has a molecular weight of 1491.27 g/mol, XLogP of 18.61, 34 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4R,5S)-3-acetyloxy-4-[(2S,3R,4R,5R)-3-(4-methoxybenzoyl)oxy-4,5-bis(triethylsilyloxy)oxan-2-yl]oxy-5-triethylsilyloxyoxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] 2-(azidomethyl)benzoate is sourced from PubChem (CID 11549985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).