CID 161426421

C83H138N2O9Si2Sn3 — CID 161426421

IUPAC—
SMILESC/C=C/CCCCC.C=C[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1C)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.C=C[C@H](C)[C@@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1C)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[SnH].[SnH].[Sn]
InChIInChI=1S/C39H63NO5Si.C36H57NO4Si.C8H16.3Sn.2H/c1-13-28(3)35(41)31(6)36(45-37-30(5)34(40(11)12)24-29(4)44-37)39(10,42)25-27(2)26-43-46(38(7,8)9,32-20-16-14-17-21-32)33-22-18-15-19-23-33;1-12-27(3)33(41-34-29(5)32(37(10)11)23-28(4)40-34)36(9,38)24-26(2)25-39-42(35(6,7)8,30-19-15-13-16-20-30)31-21-17-14-18-22-31;1-3-5-7-8-6-4-2;;;;;/h13-23,27-31,34-37,41-42H,1,24-26H2,2-12H3;12-22,26-29,32-34,38H,1,23-25H2,2-11H3;3,5H,4,6-8H2,1-2H3;;;;;/b;;5-3+;;;;;/t27-,28+,29-,30-,31+,34+,35-,36-,37?,39-;26-,27+,28-,29-,32+,33-,34?,36-;;;;;;/m11....../s1
InChIKeyVXKMCKVXVIBEBG-SDYUYCQJSA-N
MW1720.33 g/mol
LogP13.96
Rot. Bonds32

About CID 161426421

CID 161426421 (PubChem CID 161426421) has the molecular formula C83H138N2O9Si2Sn3 and a molecular weight of 1720.33 g/mol.

Molecular Properties

Compound NameCID 161426421
PubChem CID161426421
Molecular FormulaC83H138N2O9Si2Sn3
Molecular Weight1720.33 g/mol
Exact Mass1722.70
IUPAC Name—
SMILESC/C=C/CCCCC.C=C[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1C)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.C=C[C@H](C)[C@@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1C)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[SnH].[SnH].[Sn]
InChIInChI=1S/C39H63NO5Si.C36H57NO4Si.C8H16.3Sn.2H/c1-13-28(3)35(41)31(6)36(45-37-30(5)34(40(11)12)24-29(4)44-37)39(10,42)25-27(2)26-43-46(38(7,8)9,32-20-16-14-17-21-32)33-22-18-15-19-23-33;1-12-27(3)33(41-34-29(5)32(37(10)11)23-28(4)40-34)36(9,38)24-26(2)25-39-42(35(6,7)8,30-19-15-13-16-20-30)31-21-17-14-18-22-31;1-3-5-7-8-6-4-2;;;;;/h13-23,27-31,34-37,41-42H,1,24-26H2,2-12H3;12-22,26-29,32-34,38H,1,23-25H2,2-11H3;3,5H,4,6-8H2,1-2H3;;;;;/b;;5-3+;;;;;/t27-,28+,29-,30-,31+,34+,35-,36-,37?,39-;26-,27+,28-,29-,32+,33-,34?,36-;;;;;;/m11....../s1
InChIKeyVXKMCKVXVIBEBG-SDYUYCQJSA-N
XLogP13.96
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001720.33
LogP ≤ 513.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

[(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate
CID 140700051
(2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol
CID 140700055
(3S,4R,5S,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol
CID 140700058
(3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol
CID 140700059
(2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol
CID 140700062
CID 158753812
CID 158753812
[(3R,4S,6R)-2-[(2R,4R,5R,6S,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate
CID 158753813
[(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate;carbon dioxide;[(3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[(2R,4R,5R,7R)-1,4,7-trihydroxy-2,4,6-trimethylnonan-5-yl]oxyoxan-3-yl] methyl carbonate
CID 160274804
(3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol;carbon dioxide;(2R,4R,5R,7R)-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethylnonane-1,4,7-triol
CID 160509364
(3S,4R,5S,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol;carbon dioxide;(2R,4R,5R,6S,7R)-5-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4,6-trimethylnonane-1,4,7-triol
CID 160656289
CID 162062631
CID 162062631
(3S,4R,5S,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol
CID 162062632

Frequently Asked Questions

What is the IUPAC name of CID 161426421?
The IUPAC name of CID 161426421 (CID 161426421) is not available.
What is the SMILES notation for CID 161426421?
The canonical SMILES for CID 161426421 is C/C=C/CCCCC.C=C[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1C)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.C=C[C@H](C)[C@@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1C)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[SnH].[SnH].[Sn].
What is the InChIKey of CID 161426421?
The InChIKey is VXKMCKVXVIBEBG-SDYUYCQJSA-N. The full InChI is InChI=1S/C39H63NO5Si.C36H57NO4Si.C8H16.3Sn.2H/c1-13-28(3)35(41)31(6)36(45-37-30(5)34(40(11)12)24-29(4)44-37)39(10,42)25-27(2)26-43-46(38(7,8)9,32-20-16-14-17-21-32)33-22-18-15-19-23-33;1-12-27(3)33(41-34-29(5)32(37(10)11)23-28(4)40-34)36(9,38)24-26(2)25-39-42(35(6,7)8,30-19-15-13-16-20-30)31-21-17-14-18-22-31;1-3-5-7-8-6-4-2;;;;;/h13-23,27-31,34-37,41-42H,1,24-26H2,2-12H3;12-22,26-29,32-34,38H,1,23-25H2,2-11H3;3,5H,4,6-8H2,1-2H3;;;;;/b;;5-3+;;;;;/t27-,28+,29-,30-,31+,34+,35-,36-,37?,39-;26-,27+,28-,29-,32+,33-,34?,36-;;;;;;/m11....../s1.
What are the key properties of CID 161426421?
CID 161426421 has a molecular weight of 1720.33 g/mol, XLogP of 13.96, 32 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161426421 is sourced from PubChem (CID 161426421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).