methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate

C63H110O17Si — CID 11018671

About methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate

methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate (PubChem CID 11018671) has the molecular formula C63H110O17Si and a molecular weight of 1167.64 g/mol. Its IUPAC name is methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate.

Molecular Properties

• Compound Name: methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
• PubChem CID: 11018671
• Molecular Formula: C63H110O17Si
• Molecular Weight: 1167.64 g/mol
• Exact Mass: 1166.75
• IUPAC Name: methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
• SMILES: COCO[C@@H](CC/C=C/C=C\CC[C@H](C)OC(=O)C1OC(C)(C)O[C@]12O[C@H]([C@H](C)C(O)C[C@H](CC/C=C/C=C\CC[C@H](C)O[Si](C)(C)C(C)(C)C)OCOC)CC[C@H]2C)CC(O)C(C)[C@@H]1CC[C@@H](C)[C@]2(O1)OC(C)(C)OC2C(=O)OC
• InChI: InChI=1S/C63H110O17Si/c1-43-35-37-53(74-62(43)55(57(66)70-16)76-60(10,11)79-62)47(5)51(64)39-49(71-41-68-14)33-29-25-21-19-23-27-31-45(3)73-58(67)56-63(80-61(12,13)77-56)44(2)36-38-54(75-63)48(6)52(65)40-50(72-42-69-15)34-30-26-22-20-24-28-32-46(4)78-81(17,18)59(7,8)9/h19-26,43-56,64-65H,27-42H2,1-18H3/b23-19-,24-20-,25-21+,26-22+/t43-,44-,45+,46+,47?,48-,49+,50+,51?,52?,53+,54+,55?,56?,62+,63+/m1/s1
• InChIKey: MXEYDLMFYUBCFS-PDJDPKPMSA-N
• XLogP: 11.93
• TPSA: 194.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.64
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?

The IUPAC name of methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate (CID 11018671) is methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate.

What is the SMILES notation for methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?

The canonical SMILES for methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate is COCO[C@@H](CC/C=C/C=C\CC[C@H](C)OC(=O)C1OC(C)(C)O[C@]12O[C@H]([C@H](C)C(O)C[C@H](CC/C=C/C=C\CC[C@H](C)O[Si](C)(C)C(C)(C)C)OCOC)CC[C@H]2C)CC(O)C(C)[C@@H]1CC[C@@H](C)[C@]2(O1)OC(C)(C)OC2C(=O)OC.

What is the InChIKey of methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?

The InChIKey is MXEYDLMFYUBCFS-PDJDPKPMSA-N. The full InChI is InChI=1S/C63H110O17Si/c1-43-35-37-53(74-62(43)55(57(66)70-16)76-60(10,11)79-62)47(5)51(64)39-49(71-41-68-14)33-29-25-21-19-23-27-31-45(3)73-58(67)56-63(80-61(12,13)77-56)44(2)36-38-54(75-63)48(6)52(65)40-50(72-42-69-15)34-30-26-22-20-24-28-32-46(4)78-81(17,18)59(7,8)9/h19-26,43-56,64-65H,27-42H2,1-18H3/b23-19-,24-20-,25-21+,26-22+/t43-,44-,45+,46+,47?,48-,49+,50+,51?,52?,53+,54+,55?,56?,62+,63+/m1/s1.

What are the key properties of methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?

methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate has a molecular weight of 1167.64 g/mol, XLogP of 11.93, 33 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 11018671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).