CID 163170307

C51H49N3O20 — CID 163170307

IUPAC—
SMILESO=C1O[C@H]2O[C@@](C(=O)O)(C#CC[C@@]13O[C@]1(Oc4cc5oc(-c6cc(O)c(O)c(CCO)c6)cc(=O)c5c(O)c4[C@@H](C4=CNC5N[C@@H]6C=CC[C@@H](C6)C5=C4)C=C1Cc1ccc[nH]1)[C@H](O)[C@@H](O)[C@@H]3O)C(O)(O)[C@H](O)[C@H]2O
InChIInChI=1S/C51H49N3O20/c55-11-7-22-12-23(15-31(57)37(22)58)32-18-30(56)36-33(70-32)19-34-35(38(36)59)28(24-14-29-21-4-1-5-27(13-21)54-44(29)53-20-24)17-25(16-26-6-2-10-52-26)50(72-34)42(63)39(60)41(62)48(74-50)8-3-9-49(46(65)66)51(68,69)43(64)40(61)45(73-49)71-47(48)67/h1-2,5-6,10,12,14-15,17-21,27-28,39-45,52-55,57-64,68-69H,4,7-8,11,13,16H2,(H,65,66)/t21-,27+,28+,39-,40+,41-,42+,43+,44?,45-,48-,49+,50-/m0/s1
InChIKeyVCEQZWDRKJPMKQ-PDKGKMIGSA-N
MW1023.95 g/mol
LogP-1.16
Rot. Bonds7

About CID 163170307

CID 163170307 (PubChem CID 163170307) has the molecular formula C51H49N3O20 and a molecular weight of 1023.95 g/mol.

Molecular Properties

Compound NameCID 163170307
PubChem CID163170307
Molecular FormulaC51H49N3O20
Molecular Weight1023.95 g/mol
Exact Mass1023.29
IUPAC Name—
SMILESO=C1O[C@H]2O[C@@](C(=O)O)(C#CC[C@@]13O[C@]1(Oc4cc5oc(-c6cc(O)c(O)c(CCO)c6)cc(=O)c5c(O)c4[C@@H](C4=CNC5N[C@@H]6C=CC[C@@H](C6)C5=C4)C=C1Cc1ccc[nH]1)[C@H](O)[C@@H](O)[C@@H]3O)C(O)(O)[C@H](O)[C@H]2O
InChIInChI=1S/C51H49N3O20/c55-11-7-22-12-23(15-31(57)37(22)58)32-18-30(56)36-33(70-32)19-34-35(38(36)59)28(24-14-29-21-4-1-5-27(13-21)54-44(29)53-20-24)17-25(16-26-6-2-10-52-26)50(72-34)42(63)39(60)41(62)48(74-50)8-3-9-49(46(65)66)51(68,69)43(64)40(61)45(73-49)71-47(48)67/h1-2,5-6,10,12,14-15,17-21,27-28,39-45,52-55,57-64,68-69H,4,7-8,11,13,16H2,(H,65,66)/t21-,27+,28+,39-,40+,41-,42+,43+,44?,45-,48-,49+,50-/m0/s1
InChIKeyVCEQZWDRKJPMKQ-PDKGKMIGSA-N
XLogP-1.16
TPSA383.88 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.95
LogP ≤ 5-1.16
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 163177405
CID 163177405
CID 163130085
CID 163130085
4-(6,8-diazatricyclo[7.3.1.02,7]trideca-2,4,10-trien-4-yl)-10-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-6,17,18,19,25,25,26,27,33-nonahydroxy-30-(hydroxymethyl)-8,32,46-trioxo-11,15,44,45,47-pentaoxa-37-azanonacyclo[17.16.8.220,28.116,20.124,28.02,16.05,14.07,12.036,40]heptatetraconta-2,5(14),6,9,12,36(40),38-heptaen-22,41-diyne-24-carboxylic acid
CID 163146976
CID 163122634
CID 163122634
(1R,1'S,4S,8S,10R,11R,13'S,25'S,28'R,29'R)-13'-[(1S,9R)-6,8-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]-7'-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-9,9,10,11,11',25',28',29'-octahydroxy-1-[(2R)-2-(hydroxymethyl)-4-oxobutyl]-3,9'-dioxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,26'-2,6,27-trioxa-18-azahexacyclo[23.2.2.01,15.03,12.05,10.017,21]nonacosa-3(12),4,7,10,14,17(21),19-heptaen-22-yne]-8-carboxylic acid
CID 163120988
CID 163129843
CID 163129843
(1R,3'S,4S,4'S,5'R,6'S,8S,10R,11R)-6'-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',9,9,10,11-hexahydroxy-5'-(3-hydroxypropoxy)-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid
CID 163176235
CID 163147532
CID 163147532
(1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid
CID 162873882
(2S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-6-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxy-2-(2-hydroxyethyl)oxane-2-carboxylic acid
CID 163166878
(11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one
CID 11269948
9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one
CID 77410199

Frequently Asked Questions

What is the IUPAC name of CID 163170307?
The IUPAC name of CID 163170307 (CID 163170307) is not available.
What is the SMILES notation for CID 163170307?
The canonical SMILES for CID 163170307 is O=C1O[C@H]2O[C@@](C(=O)O)(C#CC[C@@]13O[C@]1(Oc4cc5oc(-c6cc(O)c(O)c(CCO)c6)cc(=O)c5c(O)c4[C@@H](C4=CNC5N[C@@H]6C=CC[C@@H](C6)C5=C4)C=C1Cc1ccc[nH]1)[C@H](O)[C@@H](O)[C@@H]3O)C(O)(O)[C@H](O)[C@H]2O.
What is the InChIKey of CID 163170307?
The InChIKey is VCEQZWDRKJPMKQ-PDKGKMIGSA-N. The full InChI is InChI=1S/C51H49N3O20/c55-11-7-22-12-23(15-31(57)37(22)58)32-18-30(56)36-33(70-32)19-34-35(38(36)59)28(24-14-29-21-4-1-5-27(13-21)54-44(29)53-20-24)17-25(16-26-6-2-10-52-26)50(72-34)42(63)39(60)41(62)48(74-50)8-3-9-49(46(65)66)51(68,69)43(64)40(61)45(73-49)71-47(48)67/h1-2,5-6,10,12,14-15,17-21,27-28,39-45,52-55,57-64,68-69H,4,7-8,11,13,16H2,(H,65,66)/t21-,27+,28+,39-,40+,41-,42+,43+,44?,45-,48-,49+,50-/m0/s1.
What are the key properties of CID 163170307?
CID 163170307 has a molecular weight of 1023.95 g/mol, XLogP of -1.16, 7 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163170307 is sourced from PubChem (CID 163170307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).