[(1E,3E,5R,6R,8E,10E,14S,15S)-14-carbamoyloxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate

About [(1E,3E,5R,6R,8E,10E,14S,15S)-14-carbamoyloxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate

[(1E,3E,5R,6R,8E,10E,14S,15S)-14-carbamoyloxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate (PubChem CID 139252216) has the molecular formula C48H84INO6Si2 and a molecular weight of 954.28 g/mol. Its IUPAC name is [(1E,3E,5R,6R,8E,10E,14S,15S)-14-carbamoyloxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate.

Molecular Properties

Compound Name	[(1E,3E,5R,6R,8E,10E,14S,15S)-14-carbamoyloxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate
PubChem CID	139252216
Molecular Formula	C48H84INO6Si2
Molecular Weight	954.28 g/mol
Exact Mass	953.49
IUPAC Name	[(1E,3E,5R,6R,8E,10E,14S,15S)-14-carbamoyloxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate
SMILES	C=C[C@H](CCC/C=C/C(=O)O[C@H](C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@H](C=C)O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)/C=C(C)/C=C/I)O[Si](C(C)C)(C(C)C)C(C)C
InChI	InChI=1S/C48H84INO6Si2/c1-18-43(55-57(34(3)4,35(5)6)36(7)8)27-23-21-25-29-47(51)53-46(42(17)32-41(16)30-31-49)33-40(15)26-22-20-24-28-45(54-48(50)52)44(19-2)56-58(37(9)10,38(11)12)39(13)14/h18-20,22,25-26,29-32,34-39,42-46H,1-2,21,23-24,27-28,33H2,3-17H3,(H2,50,52)/b22-20+,29-25+,31-30+,40-26+,41-32+/t42-,43-,44+,45+,46-/m1/s1
InChIKey	ITXIDQQQFGUZGM-LXDVNHEQSA-N
XLogP	14.79
TPSA	97.08 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	29
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.28
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1E,3E,5R,6R,8E,10E,14S,15S)-14-carbamoyloxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate?

The IUPAC name of [(1E,3E,5R,6R,8E,10E,14S,15S)-14-carbamoyloxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate (CID 139252216) is [(1E,3E,5R,6R,8E,10E,14S,15S)-14-carbamoyloxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate.

What is the SMILES notation for [(1E,3E,5R,6R,8E,10E,14S,15S)-14-carbamoyloxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate?

The canonical SMILES for [(1E,3E,5R,6R,8E,10E,14S,15S)-14-carbamoyloxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate is C=C[C@H](CCC/C=C/C(=O)O[C@H](C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@H](C=C)O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)/C=C(C)/C=C/I)O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of [(1E,3E,5R,6R,8E,10E,14S,15S)-14-carbamoyloxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate?

The InChIKey is ITXIDQQQFGUZGM-LXDVNHEQSA-N. The full InChI is InChI=1S/C48H84INO6Si2/c1-18-43(55-57(34(3)4,35(5)6)36(7)8)27-23-21-25-29-47(51)53-46(42(17)32-41(16)30-31-49)33-40(15)26-22-20-24-28-45(54-48(50)52)44(19-2)56-58(37(9)10,38(11)12)39(13)14/h18-20,22,25-26,29-32,34-39,42-46H,1-2,21,23-24,27-28,33H2,3-17H3,(H2,50,52)/b22-20+,29-25+,31-30+,40-26+,41-32+/t42-,43-,44+,45+,46-/m1/s1.

What are the key properties of [(1E,3E,5R,6R,8E,10E,14S,15S)-14-carbamoyloxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate?

[(1E,3E,5R,6R,8E,10E,14S,15S)-14-carbamoyloxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate has a molecular weight of 954.28 g/mol, XLogP of 14.79, 29 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1E,3E,5R,6R,8E,10E,14S,15S)-14-carbamoyloxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate is sourced from PubChem (CID 139252216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).