CID 163122634

C64H65N3O23 — CID 163122634

IUPAC—
SMILESO=C(CO)C[C@@H](CO)C[C@]12OC(=O)[C@@]3(CC#C[C@](C(=O)O)(O1)C(O)(O)[C@H](O)[C@H]2O)O[C@@]12Oc4cc5oc(-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=C1Cc1[nH]ccc1C#CC1(CCCC1)[C@]3(O)[C@H](O)[C@H]2O
InChIInChI=1S/C64H65N3O23/c68-16-9-33-18-34(21-43(73)49(33)74)44-24-42(72)48-45(86-44)25-46-47(50(48)75)39(35-20-40-32-5-3-6-37(19-32)67-55(40)66-27-35)22-36-23-41-31(8-15-65-41)7-14-58(10-1-2-11-58)63(83)53(78)52(77)62(36,87-46)90-60(63)13-4-12-59(56(80)81)64(84,85)54(79)51(76)61(89-59,88-57(60)82)26-30(28-69)17-38(71)29-70/h3,6,8,15,18,20-22,24-25,27,30,32,37,39,51-55,65-70,73-79,83-85H,1-2,5,9-11,13,16-17,19,23,26,28-29H2,(H,80,81)/t30-,32+,37-,39-,51-,52-,53-,54-,55?,59-,60-,61+,62+,63-/m1/s1
InChIKeyCBBWOJQOZWEZFD-SDNSLBBISA-N
MW1244.22 g/mol
LogP-0.54
Rot. Bonds11

About CID 163122634

CID 163122634 (PubChem CID 163122634) has the molecular formula C64H65N3O23 and a molecular weight of 1244.22 g/mol.

Molecular Properties

Compound NameCID 163122634
PubChem CID163122634
Molecular FormulaC64H65N3O23
Molecular Weight1244.22 g/mol
Exact Mass1243.40
IUPAC Name—
SMILESO=C(CO)C[C@@H](CO)C[C@]12OC(=O)[C@@]3(CC#C[C@](C(=O)O)(O1)C(O)(O)[C@H](O)[C@H]2O)O[C@@]12Oc4cc5oc(-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=C1Cc1[nH]ccc1C#CC1(CCCC1)[C@]3(O)[C@H](O)[C@H]2O
InChIInChI=1S/C64H65N3O23/c68-16-9-33-18-34(21-43(73)49(33)74)44-24-42(72)48-45(86-44)25-46-47(50(48)75)39(35-20-40-32-5-3-6-37(19-32)67-55(40)66-27-35)22-36-23-41-31(8-15-65-41)7-14-58(10-1-2-11-58)63(83)53(78)52(77)62(36,87-46)90-60(63)13-4-12-59(56(80)81)64(84,85)54(79)51(76)61(89-59,88-57(60)82)26-30(28-69)17-38(71)29-70/h3,6,8,15,18,20-22,24-25,27,30,32,37,39,51-55,65-70,73-79,83-85H,1-2,5,9-11,13,16-17,19,23,26,28-29H2,(H,80,81)/t30-,32+,37-,39-,51-,52-,53-,54-,55?,59-,60-,61+,62+,63-/m1/s1
InChIKeyCBBWOJQOZWEZFD-SDNSLBBISA-N
XLogP-0.54
TPSA441.41 Ų
H-Bond Donors17
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.22
LogP ≤ 5-0.54
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1024

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

(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
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 163170307
CID 163170307
CID 163130085
CID 163130085
CID 163177405
CID 163177405
CID 163147532
CID 163147532
(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
(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
2-(4-chlorophenyl)-5,6,7-trihydroxychromen-4-one
CID 11426691
(2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-(1,4-dihydroisoquinolin-3-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163032132

Frequently Asked Questions

What is the IUPAC name of CID 163122634?
The IUPAC name of CID 163122634 (CID 163122634) is not available.
What is the SMILES notation for CID 163122634?
The canonical SMILES for CID 163122634 is O=C(CO)C[C@@H](CO)C[C@]12OC(=O)[C@@]3(CC#C[C@](C(=O)O)(O1)C(O)(O)[C@H](O)[C@H]2O)O[C@@]12Oc4cc5oc(-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=C1Cc1[nH]ccc1C#CC1(CCCC1)[C@]3(O)[C@H](O)[C@H]2O.
What is the InChIKey of CID 163122634?
The InChIKey is CBBWOJQOZWEZFD-SDNSLBBISA-N. The full InChI is InChI=1S/C64H65N3O23/c68-16-9-33-18-34(21-43(73)49(33)74)44-24-42(72)48-45(86-44)25-46-47(50(48)75)39(35-20-40-32-5-3-6-37(19-32)67-55(40)66-27-35)22-36-23-41-31(8-15-65-41)7-14-58(10-1-2-11-58)63(83)53(78)52(77)62(36,87-46)90-60(63)13-4-12-59(56(80)81)64(84,85)54(79)51(76)61(89-59,88-57(60)82)26-30(28-69)17-38(71)29-70/h3,6,8,15,18,20-22,24-25,27,30,32,37,39,51-55,65-70,73-79,83-85H,1-2,5,9-11,13,16-17,19,23,26,28-29H2,(H,80,81)/t30-,32+,37-,39-,51-,52-,53-,54-,55?,59-,60-,61+,62+,63-/m1/s1.
What are the key properties of CID 163122634?
CID 163122634 has a molecular weight of 1244.22 g/mol, XLogP of -0.54, 11 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163122634 is sourced from PubChem (CID 163122634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).