bis[(1R,2R,5E,11S,12S,16S)-5-(2-aminoethoxyimino)-2,6,16-trimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] (E)-but-2-enedioate

About bis[(1R,2R,5E,11S,12S,16S)-5-(2-aminoethoxyimino)-2,6,16-trimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] (E)-but-2-enedioate

bis[(1R,2R,5E,11S,12S,16S)-5-(2-aminoethoxyimino)-2,6,16-trimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] (E)-but-2-enedioate (PubChem CID 87553570) has the molecular formula C48H72N4O8 and a molecular weight of 833.12 g/mol. Its IUPAC name is bis[(1R,2R,5E,11S,12S,16S)-5-(2-aminoethoxyimino)-2,6,16-trimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Name	bis[(1R,2R,5E,11S,12S,16S)-5-(2-aminoethoxyimino)-2,6,16-trimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] (E)-but-2-enedioate
PubChem CID	87553570
Molecular Formula	C48H72N4O8
Molecular Weight	833.12 g/mol
Exact Mass	832.54
IUPAC Name	bis[(1R,2R,5E,11S,12S,16S)-5-(2-aminoethoxyimino)-2,6,16-trimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] (E)-but-2-enedioate
SMILES	CC12OC13CC[C@@H]1[C@@H](CC[C@]4(C)C(OC(=O)/C=C/C(=O)OC5CC[C@H]6[C@@H]7CCC89OC8(C)/C(=N/OCCN)CC[C@]9(C)[C@@H]7CC[C@]56C)CC[C@@H]14)[C@@]3(C)CC/C2=N\OCCN
InChI	InChI=1S/C48H72N4O8/c1-41-19-15-33-29(13-23-47-43(33,3)21-17-35(45(47,5)59-47)51-55-27-25-49)31(41)7-9-37(41)57-39(53)11-12-40(54)58-38-10-8-32-30-14-24-48-44(4,34(30)16-20-42(32,38)2)22-18-36(46(48,6)60-48)52-56-28-26-50/h11-12,29-34,37-38H,7-10,13-28,49-50H2,1-6H3/b12-11+,51-35+,52-36+/t29-,30-,31-,32-,33+,34+,37?,38?,41-,42-,43+,44+,45?,46?,47?,48?/m0/s1
InChIKey	DVKMZCRTFVHDDV-GVDGTSROSA-N
XLogP	7.16
TPSA	172.88 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.12
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of bis[(1R,2R,5E,11S,12S,16S)-5-(2-aminoethoxyimino)-2,6,16-trimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] (E)-but-2-enedioate?

The IUPAC name of bis[(1R,2R,5E,11S,12S,16S)-5-(2-aminoethoxyimino)-2,6,16-trimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] (E)-but-2-enedioate (CID 87553570) is bis[(1R,2R,5E,11S,12S,16S)-5-(2-aminoethoxyimino)-2,6,16-trimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] (E)-but-2-enedioate.

What is the SMILES notation for bis[(1R,2R,5E,11S,12S,16S)-5-(2-aminoethoxyimino)-2,6,16-trimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] (E)-but-2-enedioate?

The canonical SMILES for bis[(1R,2R,5E,11S,12S,16S)-5-(2-aminoethoxyimino)-2,6,16-trimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] (E)-but-2-enedioate is CC12OC13CC[C@@H]1[C@@H](CC[C@]4(C)C(OC(=O)/C=C/C(=O)OC5CC[C@H]6[C@@H]7CCC89OC8(C)/C(=N/OCCN)CC[C@]9(C)[C@@H]7CC[C@]56C)CC[C@@H]14)[C@@]3(C)CC/C2=N\OCCN.

What is the InChIKey of bis[(1R,2R,5E,11S,12S,16S)-5-(2-aminoethoxyimino)-2,6,16-trimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] (E)-but-2-enedioate?

The InChIKey is DVKMZCRTFVHDDV-GVDGTSROSA-N. The full InChI is InChI=1S/C48H72N4O8/c1-41-19-15-33-29(13-23-47-43(33,3)21-17-35(45(47,5)59-47)51-55-27-25-49)31(41)7-9-37(41)57-39(53)11-12-40(54)58-38-10-8-32-30-14-24-48-44(4,34(30)16-20-42(32,38)2)22-18-36(46(48,6)60-48)52-56-28-26-50/h11-12,29-34,37-38H,7-10,13-28,49-50H2,1-6H3/b12-11+,51-35+,52-36+/t29-,30-,31-,32-,33+,34+,37?,38?,41-,42-,43+,44+,45?,46?,47?,48?/m0/s1.

What are the key properties of bis[(1R,2R,5E,11S,12S,16S)-5-(2-aminoethoxyimino)-2,6,16-trimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] (E)-but-2-enedioate?

bis[(1R,2R,5E,11S,12S,16S)-5-(2-aminoethoxyimino)-2,6,16-trimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] (E)-but-2-enedioate has a molecular weight of 833.12 g/mol, XLogP of 7.16, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(1R,2R,5E,11S,12S,16S)-5-(2-aminoethoxyimino)-2,6,16-trimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] (E)-but-2-enedioate is sourced from PubChem (CID 87553570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).