CID 158753812

C85H138N2O15Si2Sn3 — CID 158753812

IUPAC—
SMILESC/C=C/CCCCC.C=CC(C)[C@@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)OC)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.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]1OC(=O)OC)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[SnH].[SnH].[Sn]
InChIInChI=1S/C40H63NO8Si.C37H57NO7Si.C8H16.3Sn.2H/c1-13-28(3)34(42)30(5)36(49-37-35(48-38(43)45-12)33(41(10)11)24-29(4)47-37)40(9,44)25-27(2)26-46-50(39(6,7)8,31-20-16-14-17-21-31)32-22-18-15-19-23-32;1-12-27(3)33(45-34-32(44-35(39)41-11)31(38(9)10)23-28(4)43-34)37(8,40)24-26(2)25-42-46(36(5,6)7,29-19-15-13-16-20-29)30-21-17-14-18-22-30;1-3-5-7-8-6-4-2;;;;;/h13-23,27-30,33-37,42,44H,1,24-26H2,2-12H3;12-22,26-28,31-34,40H,1,23-25H2,2-11H3;3,5H,4,6-8H2,1-2H3;;;;;/b;;5-3+;;;;;/t27-,28+,29-,30+,33+,34-,35-,36-,37?,40-;26-,27?,28-,31+,32-,33-,34?,37-;;;;;;/m11....../s1
InChIKeyINURXTRDIKMTFC-AEASOFGKSA-N
MW1840.34 g/mol
LogP12.99
Rot. Bonds34

About CID 158753812

CID 158753812 (PubChem CID 158753812) has the molecular formula C85H138N2O15Si2Sn3 and a molecular weight of 1840.34 g/mol.

Molecular Properties

Compound NameCID 158753812
PubChem CID158753812
Molecular FormulaC85H138N2O15Si2Sn3
Molecular Weight1840.34 g/mol
Exact Mass1842.67
IUPAC Name—
SMILESC/C=C/CCCCC.C=CC(C)[C@@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)OC)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.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]1OC(=O)OC)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[SnH].[SnH].[Sn]
InChIInChI=1S/C40H63NO8Si.C37H57NO7Si.C8H16.3Sn.2H/c1-13-28(3)34(42)30(5)36(49-37-35(48-38(43)45-12)33(41(10)11)24-29(4)47-37)40(9,44)25-27(2)26-46-50(39(6,7)8,31-20-16-14-17-21-31)32-22-18-15-19-23-32;1-12-27(3)33(45-34-32(44-35(39)41-11)31(38(9)10)23-28(4)43-34)37(8,40)24-26(2)25-42-46(36(5,6)7,29-19-15-13-16-20-29)30-21-17-14-18-22-30;1-3-5-7-8-6-4-2;;;;;/h13-23,27-30,33-37,42,44H,1,24-26H2,2-12H3;12-22,26-28,31-34,40H,1,23-25H2,2-11H3;3,5H,4,6-8H2,1-2H3;;;;;/b;;5-3+;;;;;/t27-,28+,29-,30+,33+,34-,35-,36-,37?,40-;26-,27?,28-,31+,32-,33-,34?,37-;;;;;;/m11....../s1
InChIKeyINURXTRDIKMTFC-AEASOFGKSA-N
XLogP12.99
TPSA193.61 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001840.34
LogP ≤ 512.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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

[(2S,3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate
CID 25260148
[(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
[(3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate
CID 140700052
(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
[(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 161426421
CID 161426421
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 158753812?
The IUPAC name of CID 158753812 (CID 158753812) is not available.
What is the SMILES notation for CID 158753812?
The canonical SMILES for CID 158753812 is C/C=C/CCCCC.C=CC(C)[C@@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)OC)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.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]1OC(=O)OC)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[SnH].[SnH].[Sn].
What is the InChIKey of CID 158753812?
The InChIKey is INURXTRDIKMTFC-AEASOFGKSA-N. The full InChI is InChI=1S/C40H63NO8Si.C37H57NO7Si.C8H16.3Sn.2H/c1-13-28(3)34(42)30(5)36(49-37-35(48-38(43)45-12)33(41(10)11)24-29(4)47-37)40(9,44)25-27(2)26-46-50(39(6,7)8,31-20-16-14-17-21-31)32-22-18-15-19-23-32;1-12-27(3)33(45-34-32(44-35(39)41-11)31(38(9)10)23-28(4)43-34)37(8,40)24-26(2)25-42-46(36(5,6)7,29-19-15-13-16-20-29)30-21-17-14-18-22-30;1-3-5-7-8-6-4-2;;;;;/h13-23,27-30,33-37,42,44H,1,24-26H2,2-12H3;12-22,26-28,31-34,40H,1,23-25H2,2-11H3;3,5H,4,6-8H2,1-2H3;;;;;/b;;5-3+;;;;;/t27-,28+,29-,30+,33+,34-,35-,36-,37?,40-;26-,27?,28-,31+,32-,33-,34?,37-;;;;;;/m11....../s1.
What are the key properties of CID 158753812?
CID 158753812 has a molecular weight of 1840.34 g/mol, XLogP of 12.99, 34 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158753812 is sourced from PubChem (CID 158753812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).