CID 159807537

C51H86BN7O22 — CID 159807537

IUPAC—
SMILESCC1(C)OC2[C@@H](O[C@H](CO)[C@@H]2O)O1.CCC1=CC2OC(C)(C)O[C@@H]2O1.CC[C@H]1O[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1N=[N+]=[N-].CC[C@H]1O[C@H]2OC(C)(C)OC2[C@H]1C.CC[C@H]1O[C@H]2OC(C)(C)OC2[C@H]1N=[N+]=[N-].[B][C@@H]1O[C@H](CO)[C@H](N)C1O
InChIInChI=1S/C10H15N3O5.C10H18O3.C9H15N3O3.C9H14O3.C8H14O5.C5H10BNO3/c1-4-7-8(12-13-11)9(16-5(2)14)10(18-7)17-6(3)15;1-5-7-6(2)8-9(11-7)13-10(3,4)12-8;1-4-5-6(11-12-10)7-8(13-5)15-9(2,3)14-7;1-4-6-5-7-8(10-6)12-9(2,3)11-7;1-8(2)12-6-5(10)4(3-9)11-7(6)13-8;6-5-4(9)3(7)2(1-8)10-5/h7-10H,4H2,1-3H3;6-9H,5H2,1-4H3;5-8H,4H2,1-3H3;5,7-8H,4H2,1-3H3;4-7,9-10H,3H2,1-2H3;2-5,8-9H,1,7H2/t7-,8+,9?,10-;6-,7+,8?,9-;5-,6+,7?,8+;7?,8-;4-,5+,6?,7+;2-,3+,4?,5-/m101011/s1
InChIKeyQGUBYXKHFHSWPQ-LIQMHUAZSA-N
MW1160.09 g/mol
LogP3.72
Rot. Bonds10

About CID 159807537

CID 159807537 (PubChem CID 159807537) has the molecular formula C51H86BN7O22 and a molecular weight of 1160.09 g/mol.

Molecular Properties

Compound NameCID 159807537
PubChem CID159807537
Molecular FormulaC51H86BN7O22
Molecular Weight1160.09 g/mol
Exact Mass1159.59
IUPAC Name—
SMILESCC1(C)OC2[C@@H](O[C@H](CO)[C@@H]2O)O1.CCC1=CC2OC(C)(C)O[C@@H]2O1.CC[C@H]1O[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1N=[N+]=[N-].CC[C@H]1O[C@H]2OC(C)(C)OC2[C@H]1C.CC[C@H]1O[C@H]2OC(C)(C)OC2[C@H]1N=[N+]=[N-].[B][C@@H]1O[C@H](CO)[C@H](N)C1O
InChIInChI=1S/C10H15N3O5.C10H18O3.C9H15N3O3.C9H14O3.C8H14O5.C5H10BNO3/c1-4-7-8(12-13-11)9(16-5(2)14)10(18-7)17-6(3)15;1-5-7-6(2)8-9(11-7)13-10(3,4)12-8;1-4-5-6(11-12-10)7-8(13-5)15-9(2,3)14-7;1-4-6-5-7-8(10-6)12-9(2,3)11-7;1-8(2)12-6-5(10)4(3-9)11-7(6)13-8;6-5-4(9)3(7)2(1-8)10-5/h7-10H,4H2,1-3H3;6-9H,5H2,1-4H3;5-8H,4H2,1-3H3;5,7-8H,4H2,1-3H3;4-7,9-10H,3H2,1-2H3;2-5,8-9H,1,7H2/t7-,8+,9?,10-;6-,7+,8?,9-;5-,6+,7?,8+;7?,8-;4-,5+,6?,7+;2-,3+,4?,5-/m101011/s1
InChIKeyQGUBYXKHFHSWPQ-LIQMHUAZSA-N
XLogP3.72
TPSA386.28 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001160.09
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 161274867
(3aR,5S,6R)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 59796059
(3aS,5S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 89108856
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(2S,4R,5R)-2-acetyloxy-5-[[ethoxy(methyl)phosphoryl]methoxy]-4-methyloxolan-3-yl] acetate;[(2S,4S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;(3aS,5R,6R)-5-[[ethoxy(methyl)phosphoryl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;(3aS,5R,6R)-5-[[ethoxy(methyl)phosphoryl]methoxy]-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(3aS,5S,6R)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid;[(3aS,5R,6R)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl] acetate;[(3aS,5S,6S)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol;(2S,4R,5R)-5-[[ethoxy(methyl)phosphoryl]methoxy]-2,4-dimethyloxolan-3-ol;(2S,4S,5R)-5-[[ethoxy(methyl)phosphoryl]methoxy]-2,4-dimethyloxolan-3-one
CID 160669465
ethyl 3-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-diethoxyphosphorylpropanoate;ethyl 3-(3-azido-4-hydroxy-5-methyloxolan-2-yl)-2-diethoxyphosphorylpropanoate
CID 158067805
[(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate
CID 174063951
(3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 91175665
[(2R,3S,4S,5R)-5-azido-2-ethyl-3-methyl-6-nitrooxyoxan-4-yl] acetate
CID 174153753
[(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate
CID 160877590
(3aS,5R,6R,7R,7aS)-6-azido-5-(azidomethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
CID 92840367
(5R,6S,6aR)-5-ethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 20848807

Frequently Asked Questions

What is the IUPAC name of CID 159807537?
The IUPAC name of CID 159807537 (CID 159807537) is not available.
What is the SMILES notation for CID 159807537?
The canonical SMILES for CID 159807537 is CC1(C)OC2[C@@H](O[C@H](CO)[C@@H]2O)O1.CCC1=CC2OC(C)(C)O[C@@H]2O1.CC[C@H]1O[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1N=[N+]=[N-].CC[C@H]1O[C@H]2OC(C)(C)OC2[C@H]1C.CC[C@H]1O[C@H]2OC(C)(C)OC2[C@H]1N=[N+]=[N-].[B][C@@H]1O[C@H](CO)[C@H](N)C1O.
What is the InChIKey of CID 159807537?
The InChIKey is QGUBYXKHFHSWPQ-LIQMHUAZSA-N. The full InChI is InChI=1S/C10H15N3O5.C10H18O3.C9H15N3O3.C9H14O3.C8H14O5.C5H10BNO3/c1-4-7-8(12-13-11)9(16-5(2)14)10(18-7)17-6(3)15;1-5-7-6(2)8-9(11-7)13-10(3,4)12-8;1-4-5-6(11-12-10)7-8(13-5)15-9(2,3)14-7;1-4-6-5-7-8(10-6)12-9(2,3)11-7;1-8(2)12-6-5(10)4(3-9)11-7(6)13-8;6-5-4(9)3(7)2(1-8)10-5/h7-10H,4H2,1-3H3;6-9H,5H2,1-4H3;5-8H,4H2,1-3H3;5,7-8H,4H2,1-3H3;4-7,9-10H,3H2,1-2H3;2-5,8-9H,1,7H2/t7-,8+,9?,10-;6-,7+,8?,9-;5-,6+,7?,8+;7?,8-;4-,5+,6?,7+;2-,3+,4?,5-/m101011/s1.
What are the key properties of CID 159807537?
CID 159807537 has a molecular weight of 1160.09 g/mol, XLogP of 3.72, 10 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159807537 is sourced from PubChem (CID 159807537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).