CID 163130085

C58H63N3O22 — CID 163130085

IUPAC—
SMILESCCC1=C([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@](C[C@H](CO)CC=O)(OC2=O)[C@H](O)[C@@H](O)C4(O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C2C(N1)N[C@@H]1CCC[C@H]2C1
InChIInChI=1S/C58H63N3O22/c1-2-36-34(21-33-27-6-3-7-32(17-27)60-51(33)61-36)35-20-30(19-31-8-4-13-59-31)57(80-41-23-40-43(45(68)42(35)41)37(65)22-39(79-40)29-16-28(10-15-63)44(67)38(66)18-29)48(71)46(69)47(70)54(82-57)11-5-12-55(52(74)75)58(77,78)50(73)49(72)56(83-55,81-53(54)76)24-26(25-64)9-14-62/h4,8,13-14,16,18,20-23,26-27,32,35,46-51,59-61,63-64,66-73,77-78H,2-3,6-7,9-11,15,17,19,24-25H2,1H3,(H,74,75)/t26-,27+,32-,35-,46+,47+,48-,49-,50-,51?,54+,55-,56+,57+/m1/s1
InChIKeyFUNYHUZXAKVYAU-RSAPRUEJSA-N
MW1154.14 g/mol
LogP-0.19
Rot. Bonds13

About CID 163130085

CID 163130085 (PubChem CID 163130085) has the molecular formula C58H63N3O22 and a molecular weight of 1154.14 g/mol.

Molecular Properties

Compound NameCID 163130085
PubChem CID163130085
Molecular FormulaC58H63N3O22
Molecular Weight1154.14 g/mol
Exact Mass1153.39
IUPAC Name—
SMILESCCC1=C([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@](C[C@H](CO)CC=O)(OC2=O)[C@H](O)[C@@H](O)C4(O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C2C(N1)N[C@@H]1CCC[C@H]2C1
InChIInChI=1S/C58H63N3O22/c1-2-36-34(21-33-27-6-3-7-32(17-27)60-51(33)61-36)35-20-30(19-31-8-4-13-59-31)57(80-41-23-40-43(45(68)42(35)41)37(65)22-39(79-40)29-16-28(10-15-63)44(67)38(66)18-29)48(71)46(69)47(70)54(82-57)11-5-12-55(52(74)75)58(77,78)50(73)49(72)56(83-55,81-53(54)76)24-26(25-64)9-14-62/h4,8,13-14,16,18,20-23,26-27,32,35,46-51,59-61,63-64,66-73,77-78H,2-3,6-7,9-11,15,17,19,24-25H2,1H3,(H,74,75)/t26-,27+,32-,35-,46+,47+,48-,49-,50-,51?,54+,55-,56+,57+/m1/s1
InChIKeyFUNYHUZXAKVYAU-RSAPRUEJSA-N
XLogP-0.19
TPSA421.18 Ų
H-Bond Donors16
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.14
LogP ≤ 5-0.19
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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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 163177405
CID 163177405
CID 163170307
CID 163170307
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
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
(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
(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
formaldehyde;bis(5,6,7-trihydroxy-2-phenylchromen-4-one)
CID 175123321

Frequently Asked Questions

What is the IUPAC name of CID 163130085?
The IUPAC name of CID 163130085 (CID 163130085) is not available.
What is the SMILES notation for CID 163130085?
The canonical SMILES for CID 163130085 is CCC1=C([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@](C[C@H](CO)CC=O)(OC2=O)[C@H](O)[C@@H](O)C4(O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C2C(N1)N[C@@H]1CCC[C@H]2C1.
What is the InChIKey of CID 163130085?
The InChIKey is FUNYHUZXAKVYAU-RSAPRUEJSA-N. The full InChI is InChI=1S/C58H63N3O22/c1-2-36-34(21-33-27-6-3-7-32(17-27)60-51(33)61-36)35-20-30(19-31-8-4-13-59-31)57(80-41-23-40-43(45(68)42(35)41)37(65)22-39(79-40)29-16-28(10-15-63)44(67)38(66)18-29)48(71)46(69)47(70)54(82-57)11-5-12-55(52(74)75)58(77,78)50(73)49(72)56(83-55,81-53(54)76)24-26(25-64)9-14-62/h4,8,13-14,16,18,20-23,26-27,32,35,46-51,59-61,63-64,66-73,77-78H,2-3,6-7,9-11,15,17,19,24-25H2,1H3,(H,74,75)/t26-,27+,32-,35-,46+,47+,48-,49-,50-,51?,54+,55-,56+,57+/m1/s1.
What are the key properties of CID 163130085?
CID 163130085 has a molecular weight of 1154.14 g/mol, XLogP of -0.19, 13 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163130085 is sourced from PubChem (CID 163130085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).