2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methyl-6-[(4S,5E)-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid

C94H170O22Si5 — CID 10898605

About 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methyl-6-[(4S,5E)-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid

2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methyl-6-[(4S,5E)-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid (PubChem CID 10898605) has the molecular formula C94H170O22Si5 and a molecular weight of 1792.80 g/mol. Its IUPAC name is 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methyl-6-[(4S,5E)-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methyl-6-[(4S,5E)-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
• PubChem CID: 10898605
• Molecular Formula: C94H170O22Si5
• Molecular Weight: 1792.80 g/mol
• Exact Mass: 1791.10
• IUPAC Name: 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methyl-6-[(4S,5E)-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
• SMILES: C=C/C=C/[C@H](CC(=C)C[C@H]1O[C@@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCC/C=C\[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C[C@@H](OC)C[C@@H](CC(=O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)C(=C)C[C@H]5C[C@](C)(O[Si](CC)(CC)CC)C[C@@]6(C[C@@H](OC(C)=O)C[C@H](CC(=O)O)O6)O5)O4)O3)O2)[C@H](C)[C@@H](O)[C@@H]1O)O[Si](CC)(CC)CC
• InChI: InChI=1S/C94H170O22Si5/c1-32-42-46-72(113-119(33-2,34-3)35-4)49-63(11)50-81-85(101)84(100)68(16)87(106-81)88(115-120(36-5,37-6)38-7)94(103-27)61-82(114-118(30,31)90(22,23)24)67(15)80(111-94)48-45-43-44-47-71-52-78(112-117(28,29)89(19,20)21)60-92(107-71)58-75(102-26)53-73(108-92)55-79(97)66(14)86(105-70(18)96)65(13)64(12)51-77-57-91(25,116-121(39-8,40-9)41-10)62-93(110-77)59-76(104-69(17)95)54-74(109-93)56-83(98)99/h32,42,44,46-47,65-68,71-78,80-82,84-88,100-101H,1,11-12,33-41,43,45,48-62H2,2-10,13-31H3,(H,98,99)/b46-42+,47-44-/t65-,66-,67+,68-,71+,72-,73+,74-,75+,76+,77+,78+,80-,81-,82+,84-,85-,86+,87-,88+,91+,92+,93-,94-/m1/s1
• InChIKey: RDRPIBMRIANNLM-KSUCTLMKSA-N
• XLogP: 20.67
• TPSA: 267.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 46
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.80
LogP ≤ 5	20.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methyl-6-[(4S,5E)-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?

The IUPAC name of 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methyl-6-[(4S,5E)-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid (CID 10898605) is 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methyl-6-[(4S,5E)-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid.

What is the SMILES notation for 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methyl-6-[(4S,5E)-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?

The canonical SMILES for 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methyl-6-[(4S,5E)-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid is C=C/C=C/[C@H](CC(=C)C[C@H]1O[C@@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCC/C=C\[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C[C@@H](OC)C[C@@H](CC(=O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)C(=C)C[C@H]5C[C@](C)(O[Si](CC)(CC)CC)C[C@@]6(C[C@@H](OC(C)=O)C[C@H](CC(=O)O)O6)O5)O4)O3)O2)[C@H](C)[C@@H](O)[C@@H]1O)O[Si](CC)(CC)CC.

What is the InChIKey of 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methyl-6-[(4S,5E)-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?

The InChIKey is RDRPIBMRIANNLM-KSUCTLMKSA-N. The full InChI is InChI=1S/C94H170O22Si5/c1-32-42-46-72(113-119(33-2,34-3)35-4)49-63(11)50-81-85(101)84(100)68(16)87(106-81)88(115-120(36-5,37-6)38-7)94(103-27)61-82(114-118(30,31)90(22,23)24)67(15)80(111-94)48-45-43-44-47-71-52-78(112-117(28,29)89(19,20)21)60-92(107-71)58-75(102-26)53-73(108-92)55-79(97)66(14)86(105-70(18)96)65(13)64(12)51-77-57-91(25,116-121(39-8,40-9)41-10)62-93(110-77)59-76(104-69(17)95)54-74(109-93)56-83(98)99/h32,42,44,46-47,65-68,71-78,80-82,84-88,100-101H,1,11-12,33-41,43,45,48-62H2,2-10,13-31H3,(H,98,99)/b46-42+,47-44-/t65-,66-,67+,68-,71+,72-,73+,74-,75+,76+,77+,78+,80-,81-,82+,84-,85-,86+,87-,88+,91+,92+,93-,94-/m1/s1.

What are the key properties of 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methyl-6-[(4S,5E)-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?

2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methyl-6-[(4S,5E)-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid has a molecular weight of 1792.80 g/mol, XLogP of 20.67, 46 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methyl-6-[(4S,5E)-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid is sourced from PubChem (CID 10898605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).