[(3Z,5S,6S,7R,8R,11S,13S,14R,15S,16Z)-17-iodo-5,7,11,13,15-pentamethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate

C50H93IO6Si3 — CID 46872789

About [(3Z,5S,6S,7R,8R,11S,13S,14R,15S,16Z)-17-iodo-5,7,11,13,15-pentamethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate

[(3Z,5S,6S,7R,8R,11S,13S,14R,15S,16Z)-17-iodo-5,7,11,13,15-pentamethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate (PubChem CID 46872789) has the molecular formula C50H93IO6Si3 and a molecular weight of 1001.45 g/mol. Its IUPAC name is [(3Z,5S,6S,7R,8R,11S,13S,14R,15S,16Z)-17-iodo-5,7,11,13,15-pentamethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate.

Molecular Properties

• Compound Name: [(3Z,5S,6S,7R,8R,11S,13S,14R,15S,16Z)-17-iodo-5,7,11,13,15-pentamethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate
• PubChem CID: 46872789
• Molecular Formula: C50H93IO6Si3
• Molecular Weight: 1001.45 g/mol
• Exact Mass: 1000.53
• IUPAC Name: [(3Z,5S,6S,7R,8R,11S,13S,14R,15S,16Z)-17-iodo-5,7,11,13,15-pentamethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate
• SMILES: C=C/C=C\[C@H](C)[C@H](OC(=O)/C=C\C=C\[C@@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CC[C@H](C)C[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)/C=C\I)O[Si](CC)(CC)CC
• InChI: InChI=1S/C50H93IO6Si3/c1-19-26-29-41(10)49(54-47(53)31-28-27-30-40(9)45(35-37-52)55-58(17,18)50(14,15)16)44(13)46(56-59(20-2,21-3)22-4)33-32-39(8)38-43(12)48(42(11)34-36-51)57-60(23-5,24-6)25-7/h19,26-31,34,36-37,39-46,48-49H,1,20-25,32-33,35,38H2,2-18H3/b29-26-,30-27+,31-28-,36-34-/t39-,40+,41-,42-,43-,44-,45-,46+,48-,49-/m0/s1
• InChIKey: ANULSNUILIUJTB-HYBWEBDESA-N
• XLogP: 15.45
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.45
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3Z,5S,6S,7R,8R,11S,13S,14R,15S,16Z)-17-iodo-5,7,11,13,15-pentamethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate?

The IUPAC name of [(3Z,5S,6S,7R,8R,11S,13S,14R,15S,16Z)-17-iodo-5,7,11,13,15-pentamethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate (CID 46872789) is [(3Z,5S,6S,7R,8R,11S,13S,14R,15S,16Z)-17-iodo-5,7,11,13,15-pentamethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate.

What is the SMILES notation for [(3Z,5S,6S,7R,8R,11S,13S,14R,15S,16Z)-17-iodo-5,7,11,13,15-pentamethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate?

The canonical SMILES for [(3Z,5S,6S,7R,8R,11S,13S,14R,15S,16Z)-17-iodo-5,7,11,13,15-pentamethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate is C=C/C=C\[C@H](C)[C@H](OC(=O)/C=C\C=C\[C@@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CC[C@H](C)C[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)/C=C\I)O[Si](CC)(CC)CC.

What is the InChIKey of [(3Z,5S,6S,7R,8R,11S,13S,14R,15S,16Z)-17-iodo-5,7,11,13,15-pentamethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate?

The InChIKey is ANULSNUILIUJTB-HYBWEBDESA-N. The full InChI is InChI=1S/C50H93IO6Si3/c1-19-26-29-41(10)49(54-47(53)31-28-27-30-40(9)45(35-37-52)55-58(17,18)50(14,15)16)44(13)46(56-59(20-2,21-3)22-4)33-32-39(8)38-43(12)48(42(11)34-36-51)57-60(23-5,24-6)25-7/h19,26-31,34,36-37,39-46,48-49H,1,20-25,32-33,35,38H2,2-18H3/b29-26-,30-27+,31-28-,36-34-/t39-,40+,41-,42-,43-,44-,45-,46+,48-,49-/m0/s1.

What are the key properties of [(3Z,5S,6S,7R,8R,11S,13S,14R,15S,16Z)-17-iodo-5,7,11,13,15-pentamethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate?

[(3Z,5S,6S,7R,8R,11S,13S,14R,15S,16Z)-17-iodo-5,7,11,13,15-pentamethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate has a molecular weight of 1001.45 g/mol, XLogP of 15.45, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z,5S,6S,7R,8R,11S,13S,14R,15S,16Z)-17-iodo-5,7,11,13,15-pentamethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate is sourced from PubChem (CID 46872789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).