[(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

C65H104O15SSi3 — CID 102275073

About [(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

[(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 (PubChem CID 102275073) has the molecular formula C65H104O15SSi3 and a molecular weight of 1241.86 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 102275073
• Molecular Formula: C65H104O15SSi3
• Molecular Weight: 1241.86 g/mol
• Exact Mass: 1240.64
• IUPAC Name: [(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
• SMILES: 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)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@]3(O)[C@H](C)C(=O)c3cc(C)cs3)OC[C@@H]2O[Si](CC)(CC)CC)OC[C@H]1O[Si](CC)(CC)CC
• InChI: InChI=1S/C65H104O15SSi3/c1-16-82(17-2,18-3)78-51-38-72-61(75-54-37-50-48-30-27-45-36-46(67)31-33-63(45,13)49(48)32-34-64(50,14)65(54,70)42(11)55(68)53-35-41(10)40-81-53)58(74-43(12)66)56(51)77-62-59(76-60(69)44-25-28-47(71-15)29-26-44)57(80-84(22-7,23-8)24-9)52(39-73-62)79-83(19-4,20-5)21-6/h25-29,35,40,42,46,48-52,54,56-59,61-62,67,70H,16-24,30-34,36-39H2,1-15H3/t42-,46+,48-,49+,50+,51+,52-,54+,56+,57+,58-,59-,61+,62+,63+,64+,65-/m1/s1
• InChIKey: BCPNBUNDTSTMMV-WHMICTGUSA-N
• XLogP: 13.36
• TPSA: 183.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.86
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 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)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@]3(O)[C@H](C)C(=O)c3cc(C)cs3)OC[C@@H]2O[Si](CC)(CC)CC)OC[C@H]1O[Si](CC)(CC)CC.

What is the InChIKey of [(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?

The InChIKey is BCPNBUNDTSTMMV-WHMICTGUSA-N. The full InChI is InChI=1S/C65H104O15SSi3/c1-16-82(17-2,18-3)78-51-38-72-61(75-54-37-50-48-30-27-45-36-46(67)31-33-63(45,13)49(48)32-34-64(50,14)65(54,70)42(11)55(68)53-35-41(10)40-81-53)58(74-43(12)66)56(51)77-62-59(76-60(69)44-25-28-47(71-15)29-26-44)57(80-84(22-7,23-8)24-9)52(39-73-62)79-83(19-4,20-5)21-6/h25-29,35,40,42,46,48-52,54,56-59,61-62,67,70H,16-24,30-34,36-39H2,1-15H3/t42-,46+,48-,49+,50+,51+,52-,54+,56+,57+,58-,59-,61+,62+,63+,64+,65-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1241.86 g/mol, XLogP of 13.36, 26 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 102275073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).