CID 163129843

C56H55N3O19 — CID 163129843

IUPAC—
SMILESC[C@H]1CCNC2NC=C([C@@H]3C=C4Cc5[nH]ccc5C#CC5(CCCC5)[C@]5(O)[C@H](O)[C@@H](O)[C@@]4(Oc4cc6oc(-c7cc(O)c(O)c(CCO)c7)cc(=O)c6c(O)c43)O[C@@]53CC#C[C@]4(C(=O)O)O[C@H](OC3=O)[C@H](O)[C@@H](O)[C@@H]4O)C=C21
InChIInChI=1S/C56H55N3O19/c1-25-6-14-58-48-31(25)18-29(24-59-48)32-20-30-21-33-26(7-15-57-33)5-13-52(9-2-3-10-52)56(73)47(69)46(68)55(30,78-54(56)12-4-11-53(50(70)71)45(67)43(65)44(66)49(77-53)75-51(54)72)76-38-23-37-40(42(64)39(32)38)34(61)22-36(74-37)28-17-27(8-16-60)41(63)35(62)19-28/h7,15,17-20,22-25,32,43-49,57-60,62-69,73H,2-3,6,8-10,12,14,16,21H2,1H3,(H,70,71)/t25-,32-,43+,44+,45-,46+,47+,48?,49-,53-,54+,55-,56+/m0/s1
InChIKeyFSLIZEDZNNBGNT-ZKFRVQDGSA-N
MW1074.06 g/mol
LogP0.51
Rot. Bonds5

About CID 163129843

CID 163129843 (PubChem CID 163129843) has the molecular formula C56H55N3O19 and a molecular weight of 1074.06 g/mol.

Molecular Properties

Compound NameCID 163129843
PubChem CID163129843
Molecular FormulaC56H55N3O19
Molecular Weight1074.06 g/mol
Exact Mass1073.34
IUPAC Name—
SMILESC[C@H]1CCNC2NC=C([C@@H]3C=C4Cc5[nH]ccc5C#CC5(CCCC5)[C@]5(O)[C@H](O)[C@@H](O)[C@@]4(Oc4cc6oc(-c7cc(O)c(O)c(CCO)c7)cc(=O)c6c(O)c43)O[C@@]53CC#C[C@]4(C(=O)O)O[C@H](OC3=O)[C@H](O)[C@@H](O)[C@@H]4O)C=C21
InChIInChI=1S/C56H55N3O19/c1-25-6-14-58-48-31(25)18-29(24-59-48)32-20-30-21-33-26(7-15-57-33)5-13-52(9-2-3-10-52)56(73)47(69)46(68)55(30,78-54(56)12-4-11-53(50(70)71)45(67)43(65)44(66)49(77-53)75-51(54)72)76-38-23-37-40(42(64)39(32)38)34(61)22-36(74-37)28-17-27(8-16-60)41(63)35(62)19-28/h7,15,17-20,22-25,32,43-49,57-60,62-69,73H,2-3,6,8-10,12,14,16,21H2,1H3,(H,70,71)/t25-,32-,43+,44+,45-,46+,47+,48?,49-,53-,54+,55-,56+/m0/s1
InChIKeyFSLIZEDZNNBGNT-ZKFRVQDGSA-N
XLogP0.51
TPSA363.65 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.06
LogP ≤ 50.51
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

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 163170307
CID 163170307
CID 163177405
CID 163177405
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 163147532
CID 163147532
CID 163130085
CID 163130085
(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
(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
2-(4-chlorophenyl)-5,6,7-trihydroxychromen-4-one
CID 11426691
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(1-methylpiperidin-2-yl)chromen-4-one
CID 162843770
5,7-dihydroxy-6-(1-methylpiperidin-2-yl)-2-phenylchromen-4-one
CID 57343252

Frequently Asked Questions

What is the IUPAC name of CID 163129843?
The IUPAC name of CID 163129843 (CID 163129843) is not available.
What is the SMILES notation for CID 163129843?
The canonical SMILES for CID 163129843 is C[C@H]1CCNC2NC=C([C@@H]3C=C4Cc5[nH]ccc5C#CC5(CCCC5)[C@]5(O)[C@H](O)[C@@H](O)[C@@]4(Oc4cc6oc(-c7cc(O)c(O)c(CCO)c7)cc(=O)c6c(O)c43)O[C@@]53CC#C[C@]4(C(=O)O)O[C@H](OC3=O)[C@H](O)[C@@H](O)[C@@H]4O)C=C21.
What is the InChIKey of CID 163129843?
The InChIKey is FSLIZEDZNNBGNT-ZKFRVQDGSA-N. The full InChI is InChI=1S/C56H55N3O19/c1-25-6-14-58-48-31(25)18-29(24-59-48)32-20-30-21-33-26(7-15-57-33)5-13-52(9-2-3-10-52)56(73)47(69)46(68)55(30,78-54(56)12-4-11-53(50(70)71)45(67)43(65)44(66)49(77-53)75-51(54)72)76-38-23-37-40(42(64)39(32)38)34(61)22-36(74-37)28-17-27(8-16-60)41(63)35(62)19-28/h7,15,17-20,22-25,32,43-49,57-60,62-69,73H,2-3,6,8-10,12,14,16,21H2,1H3,(H,70,71)/t25-,32-,43+,44+,45-,46+,47+,48?,49-,53-,54+,55-,56+/m0/s1.
What are the key properties of CID 163129843?
CID 163129843 has a molecular weight of 1074.06 g/mol, XLogP of 0.51, 5 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163129843 is sourced from PubChem (CID 163129843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).