CID 161410086

C69H149B5N5O20Si6 — CID 161410086

IUPAC—
SMILESCN[B][C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2C1C.CN[B][C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2C1C.CN[B][C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2C1O.CN[B][C@@H]1O[C@H](CO)[C@H](O)C1C.CN[B][C@@H]1O[C@H](CO)[C@H](O)C1O
InChIInChI=1S/2C19H41BNO4Si2.C18H39BNO5Si2.C7H15BNO3.C6H13BNO4/c2*1-12(2)26(13(3)4)22-11-17-18(16(9)19(23-17)20-21-10)24-27(25-26,14(5)6)15(7)8;1-11(2)26(12(3)4)22-10-15-17(16(21)18(23-15)19-20-9)24-27(25-26,13(5)6)14(7)8;1-4-6(11)5(3-10)12-7(4)8-9-2;1-8-7-6-5(11)4(10)3(2-9)12-6/h2*12-19,21H,11H2,1-10H3;11-18,20-21H,10H2,1-9H3;4-7,9-11H,3H2,1-2H3;3-6,8-11H,2H2,1H3/t2*16?,17-,18-,19-;15-,16?,17+,18-;4?,5-,6-,7-;3-,4+,5?,6-/m11111/s1
InChIKeyDCLAOZADQKHKNK-DSOJFGHVSA-N
MW1591.54 g/mol
LogP6.96
Rot. Bonds24

About CID 161410086

CID 161410086 (PubChem CID 161410086) has the molecular formula C69H149B5N5O20Si6 and a molecular weight of 1591.54 g/mol.

Molecular Properties

Compound NameCID 161410086
PubChem CID161410086
Molecular FormulaC69H149B5N5O20Si6
Molecular Weight1591.54 g/mol
Exact Mass1590.99
IUPAC Name—
SMILESCN[B][C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2C1C.CN[B][C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2C1C.CN[B][C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2C1O.CN[B][C@@H]1O[C@H](CO)[C@H](O)C1C.CN[B][C@@H]1O[C@H](CO)[C@H](O)C1O
InChIInChI=1S/2C19H41BNO4Si2.C18H39BNO5Si2.C7H15BNO3.C6H13BNO4/c2*1-12(2)26(13(3)4)22-11-17-18(16(9)19(23-17)20-21-10)24-27(25-26,14(5)6)15(7)8;1-11(2)26(12(3)4)22-10-15-17(16(21)18(23-15)19-20-9)24-27(25-26,13(5)6)14(7)8;1-4-6(11)5(3-10)12-7(4)8-9-2;1-8-7-6-5(11)4(10)3(2-9)12-6/h2*12-19,21H,11H2,1-10H3;11-18,20-21H,10H2,1-9H3;4-7,9-11H,3H2,1-2H3;3-6,8-11H,2H2,1H3/t2*16?,17-,18-,19-;15-,16?,17+,18-;4?,5-,6-,7-;3-,4+,5?,6-/m11111/s1
InChIKeyDCLAOZADQKHKNK-DSOJFGHVSA-N
XLogP6.96
TPSA310.75 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001591.54
LogP ≤ 56.96
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(6aR,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine-8,9-diol
CID 101274072
(6aR,8R,9R,9aS)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;chloro-[chloro-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silane;(2R,3S,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 167634545
(6aS,8S,9R)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 157475748
1-[(6aR,8R,9R)-9-(hydroxymethyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(6aR,8R,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,5R)-4-hydroxy-3,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 161377371
(2S)-3-[(6aS,8R,9S,10S,10aR)-8-methoxy-9,10-dimethyl-2,2,4,4-tetra(propan-2-yl)-6a,9,10,10a-tetrahydro-6H-pyrano[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propane-1,2-diol
CID 10962240
CID 88917813
CID 88917813
N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide;(2R,3R,4S,5R)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 157199863
(6aR,8S,9R)-8-methyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine
CID 123719000
(6aR,8R,9R,10R,10aS)-8-indol-1-yl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9,10,10a-hexahydropyrano[3,2-f][1,3,5,2,4]trioxadisilocine-9,10-diol
CID 167492254
(6aR,8R,9R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-ynoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine
CID 153493513
3-[(6aR,8S,9aR)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-1-ol
CID 134838421
1-[(6aS,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione
CID 168748488

Frequently Asked Questions

What is the IUPAC name of CID 161410086?
The IUPAC name of CID 161410086 (CID 161410086) is not available.
What is the SMILES notation for CID 161410086?
The canonical SMILES for CID 161410086 is CN[B][C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2C1C.CN[B][C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2C1C.CN[B][C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2C1O.CN[B][C@@H]1O[C@H](CO)[C@H](O)C1C.CN[B][C@@H]1O[C@H](CO)[C@H](O)C1O.
What is the InChIKey of CID 161410086?
The InChIKey is DCLAOZADQKHKNK-DSOJFGHVSA-N. The full InChI is InChI=1S/2C19H41BNO4Si2.C18H39BNO5Si2.C7H15BNO3.C6H13BNO4/c2*1-12(2)26(13(3)4)22-11-17-18(16(9)19(23-17)20-21-10)24-27(25-26,14(5)6)15(7)8;1-11(2)26(12(3)4)22-10-15-17(16(21)18(23-15)19-20-9)24-27(25-26,13(5)6)14(7)8;1-4-6(11)5(3-10)12-7(4)8-9-2;1-8-7-6-5(11)4(10)3(2-9)12-6/h2*12-19,21H,11H2,1-10H3;11-18,20-21H,10H2,1-9H3;4-7,9-11H,3H2,1-2H3;3-6,8-11H,2H2,1H3/t2*16?,17-,18-,19-;15-,16?,17+,18-;4?,5-,6-,7-;3-,4+,5?,6-/m11111/s1.
What are the key properties of CID 161410086?
CID 161410086 has a molecular weight of 1591.54 g/mol, XLogP of 6.96, 24 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161410086 is sourced from PubChem (CID 161410086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).