25,26,27,28-tetrahydroxy-11-methyl-17-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5-carbaldehyde

C43H36NO5+ — CID 162178426

IUPAC25,26,27,28-tetrahydroxy-11-methyl-17-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5-carbaldehyde
SMILESCc1cc2c(O)c(c1)Cc1cc(/C=C/c3cc[n+](-c4ccccc4)cc3)cc(c1O)Cc1cccc(c1O)Cc1cc(C=O)cc(c1O)C2
InChIInChI=1S/C43H35NO5/c1-27-16-33-24-36-19-29(11-10-28-12-14-44(15-13-28)39-8-3-2-4-9-39)18-35(42(36)48)22-31-6-5-7-32(40(31)46)23-37-20-30(26-45)21-38(43(37)49)25-34(17-27)41(33)47/h2-21,26H,22-25H2,1H3,(H3,45,46,47,49)/p+1
InChIKeyKNOBINGDFWAXRU-UHFFFAOYSA-O
MW646.76 g/mol
LogP7.75
Rot. Bonds4

About 25,26,27,28-tetrahydroxy-11-methyl-17-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5-carbaldehyde

25,26,27,28-tetrahydroxy-11-methyl-17-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5-carbaldehyde (PubChem CID 162178426) has the molecular formula C43H36NO5+ and a molecular weight of 646.76 g/mol. Its IUPAC name is 25,26,27,28-tetrahydroxy-11-methyl-17-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5-carbaldehyde.

Molecular Properties

Compound Name25,26,27,28-tetrahydroxy-11-methyl-17-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5-carbaldehyde
PubChem CID162178426
Molecular FormulaC43H36NO5+
Molecular Weight646.76 g/mol
Exact Mass646.26
IUPAC Name25,26,27,28-tetrahydroxy-11-methyl-17-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5-carbaldehyde
SMILESCc1cc2c(O)c(c1)Cc1cc(/C=C/c3cc[n+](-c4ccccc4)cc3)cc(c1O)Cc1cccc(c1O)Cc1cc(C=O)cc(c1O)C2
InChIInChI=1S/C43H35NO5/c1-27-16-33-24-36-19-29(11-10-28-12-14-44(15-13-28)39-8-3-2-4-9-39)18-35(42(36)48)22-31-6-5-7-32(40(31)46)23-37-20-30(26-45)21-38(43(37)49)25-34(17-27)41(33)47/h2-21,26H,22-25H2,1H3,(H3,45,46,47,49)/p+1
InChIKeyKNOBINGDFWAXRU-UHFFFAOYSA-O
XLogP7.75
TPSA101.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 57.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 25,26,27,28-tetrahydroxy-11-methyl-17-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5-carbaldehyde with MolForge

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Related Compounds

31,32,33,34,35-pentahydroxy-17-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaene-5,11-disulfonic acid;bis(sulfur trioxide)
CID 162163146
1-phenyl-4-[(E)-2-[4-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium
CID 102154920
[26,28-dibenzoyloxy-27-hydroxy-11-[(E)-prop-1-enyl]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] benzoate
CID 25266150
5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
CID 100998882
26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde
CID 11375915
15,16-dimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6-carbaldehyde
CID 10571839
5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
CID 86039461
5-tert-butyl-11-methyl-17,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 10995863
9H-fluorene-2-carbaldehyde;N-methylhydroxylamine
CID 156719252
benzaldehyde;oxophosphane;1,3,5-trimethylbenzene
CID 174455120
5-tert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 10767079
bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium
CID 6505042

Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrahydroxy-11-methyl-17-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5-carbaldehyde?
The IUPAC name of 25,26,27,28-tetrahydroxy-11-methyl-17-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5-carbaldehyde (CID 162178426) is 25,26,27,28-tetrahydroxy-11-methyl-17-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5-carbaldehyde.
What is the SMILES notation for 25,26,27,28-tetrahydroxy-11-methyl-17-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5-carbaldehyde?
The canonical SMILES for 25,26,27,28-tetrahydroxy-11-methyl-17-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5-carbaldehyde is Cc1cc2c(O)c(c1)Cc1cc(/C=C/c3cc[n+](-c4ccccc4)cc3)cc(c1O)Cc1cccc(c1O)Cc1cc(C=O)cc(c1O)C2.
What is the InChIKey of 25,26,27,28-tetrahydroxy-11-methyl-17-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5-carbaldehyde?
The InChIKey is KNOBINGDFWAXRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H35NO5/c1-27-16-33-24-36-19-29(11-10-28-12-14-44(15-13-28)39-8-3-2-4-9-39)18-35(42(36)48)22-31-6-5-7-32(40(31)46)23-37-20-30(26-45)21-38(43(37)49)25-34(17-27)41(33)47/h2-21,26H,22-25H2,1H3,(H3,45,46,47,49)/p+1.
What are the key properties of 25,26,27,28-tetrahydroxy-11-methyl-17-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5-carbaldehyde?
25,26,27,28-tetrahydroxy-11-methyl-17-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5-carbaldehyde has a molecular weight of 646.76 g/mol, XLogP of 7.75, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrahydroxy-11-methyl-17-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5-carbaldehyde is sourced from PubChem (CID 162178426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).