CID 163177405

C47H47N3O20 — CID 163177405

IUPAC—
SMILESCCC1=CC([C@H]2C=C(Cc3ccc[nH]3)[C@]3(Oc4cc5oc(-c6cc(O)c(O)c(CCO)c6)cc(=O)c5c(O)c42)O[C@@]2(CC#C[C@]4(C(=O)O)O[C@H](OC2=O)[C@H](O)[C@@H](O)C4(O)O)[C@@H](O)[C@H](O)[C@H]3O)=CNC1N
InChIInChI=1S/C47H47N3O20/c1-2-19-11-22(18-50-40(19)48)25-15-23(14-24-5-3-9-49-24)46(68-30-17-29-32(34(55)31(25)30)26(52)16-28(66-29)21-12-20(6-10-51)33(54)27(53)13-21)38(59)35(56)37(58)44(70-46)7-4-8-45(42(61)62)47(64,65)39(60)36(57)41(69-45)67-43(44)63/h3,5,9,11-13,15-18,25,35-41,49-51,53-60,64-65H,2,6-7,10,14,48H2,1H3,(H,61,62)/t25-,35+,36-,37+,38-,39-,40?,41+,44+,45-,46+/m1/s1
InChIKeyXUSUNXLJZPKJEN-LNEZJKMGSA-N
MW973.89 g/mol
LogP-1.73
Rot. Bonds8

About CID 163177405

CID 163177405 (PubChem CID 163177405) has the molecular formula C47H47N3O20 and a molecular weight of 973.89 g/mol.

Molecular Properties

Compound NameCID 163177405
PubChem CID163177405
Molecular FormulaC47H47N3O20
Molecular Weight973.89 g/mol
Exact Mass973.28
IUPAC Name—
SMILESCCC1=CC([C@H]2C=C(Cc3ccc[nH]3)[C@]3(Oc4cc5oc(-c6cc(O)c(O)c(CCO)c6)cc(=O)c5c(O)c42)O[C@@]2(CC#C[C@]4(C(=O)O)O[C@H](OC2=O)[C@H](O)[C@@H](O)C4(O)O)[C@@H](O)[C@H](O)[C@H]3O)=CNC1N
InChIInChI=1S/C47H47N3O20/c1-2-19-11-22(18-50-40(19)48)25-15-23(14-24-5-3-9-49-24)46(68-30-17-29-32(34(55)31(25)30)26(52)16-28(66-29)21-12-20(6-10-51)33(54)27(53)13-21)38(59)35(56)37(58)44(70-46)7-4-8-45(42(61)62)47(64,65)39(60)36(57)41(69-45)67-43(44)63/h3,5,9,11-13,15-18,25,35-41,49-51,53-60,64-65H,2,6-7,10,14,48H2,1H3,(H,61,62)/t25-,35+,36-,37+,38-,39-,40?,41+,44+,45-,46+/m1/s1
InChIKeyXUSUNXLJZPKJEN-LNEZJKMGSA-N
XLogP-1.73
TPSA397.87 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.89
LogP ≤ 5-1.73
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 163170307
CID 163170307
CID 163130085
CID 163130085
(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 163129843
CID 163129843
CID 163147532
CID 163147532
(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 163122634
CID 163122634
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
(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 163177405?
The IUPAC name of CID 163177405 (CID 163177405) is not available.
What is the SMILES notation for CID 163177405?
The canonical SMILES for CID 163177405 is CCC1=CC([C@H]2C=C(Cc3ccc[nH]3)[C@]3(Oc4cc5oc(-c6cc(O)c(O)c(CCO)c6)cc(=O)c5c(O)c42)O[C@@]2(CC#C[C@]4(C(=O)O)O[C@H](OC2=O)[C@H](O)[C@@H](O)C4(O)O)[C@@H](O)[C@H](O)[C@H]3O)=CNC1N.
What is the InChIKey of CID 163177405?
The InChIKey is XUSUNXLJZPKJEN-LNEZJKMGSA-N. The full InChI is InChI=1S/C47H47N3O20/c1-2-19-11-22(18-50-40(19)48)25-15-23(14-24-5-3-9-49-24)46(68-30-17-29-32(34(55)31(25)30)26(52)16-28(66-29)21-12-20(6-10-51)33(54)27(53)13-21)38(59)35(56)37(58)44(70-46)7-4-8-45(42(61)62)47(64,65)39(60)36(57)41(69-45)67-43(44)63/h3,5,9,11-13,15-18,25,35-41,49-51,53-60,64-65H,2,6-7,10,14,48H2,1H3,(H,61,62)/t25-,35+,36-,37+,38-,39-,40?,41+,44+,45-,46+/m1/s1.
What are the key properties of CID 163177405?
CID 163177405 has a molecular weight of 973.89 g/mol, XLogP of -1.73, 8 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163177405 is sourced from PubChem (CID 163177405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).