(4aR,5S,5aR,6R,12aR)-9-[(E)-2-(4-fluorophenyl)ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H24FNO8 — CID 58647942

IUPAC(4aR,5S,5aR,6R,12aR)-9-[(E)-2-(4-fluorophenyl)ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(/C=C/c3ccc(F)cc3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C28H24FNO8/c1-11-15-9-6-13(5-2-12-3-7-14(29)8-4-12)22(32)19(15)24(34)21-18(11)23(33)16-10-17(31)20(27(30)37)25(35)28(16,38)26(21)36/h2-9,11,16,18,23,32-35,38H,10H2,1H3,(H2,30,37)/b5-2+/t11-,16+,18+,23+,28+/m0/s1
InChIKeyLAQVDFKQQUGPPO-NGYYVMRRSA-N
MW521.50 g/mol
LogP2.27
Rot. Bonds3

About (4aR,5S,5aR,6R,12aR)-9-[(E)-2-(4-fluorophenyl)ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aR,6R,12aR)-9-[(E)-2-(4-fluorophenyl)ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58647942) has the molecular formula C28H24FNO8 and a molecular weight of 521.50 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-9-[(E)-2-(4-fluorophenyl)ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aR)-9-[(E)-2-(4-fluorophenyl)ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58647942
Molecular FormulaC28H24FNO8
Molecular Weight521.50 g/mol
Exact Mass521.15
IUPAC Name(4aR,5S,5aR,6R,12aR)-9-[(E)-2-(4-fluorophenyl)ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(/C=C/c3ccc(F)cc3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C28H24FNO8/c1-11-15-9-6-13(5-2-12-3-7-14(29)8-4-12)22(32)19(15)24(34)21-18(11)23(33)16-10-17(31)20(27(30)37)25(35)28(16,38)26(21)36/h2-9,11,16,18,23,32-35,38H,10H2,1H3,(H2,30,37)/b5-2+/t11-,16+,18+,23+,28+/m0/s1
InChIKeyLAQVDFKQQUGPPO-NGYYVMRRSA-N
XLogP2.27
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 52.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (4aR,5S,5aR,6R,12aR)-9-[(E)-2-(4-fluorophenyl)ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aR)-9-[(E)-2-(4-fluorophenyl)ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aR)-9-[(E)-2-(4-fluorophenyl)ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58647942) is (4aR,5S,5aR,6R,12aR)-9-[(E)-2-(4-fluorophenyl)ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6R,12aR)-9-[(E)-2-(4-fluorophenyl)ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aR)-9-[(E)-2-(4-fluorophenyl)ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2ccc(/C=C/c3ccc(F)cc3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of (4aR,5S,5aR,6R,12aR)-9-[(E)-2-(4-fluorophenyl)ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is LAQVDFKQQUGPPO-NGYYVMRRSA-N. The full InChI is InChI=1S/C28H24FNO8/c1-11-15-9-6-13(5-2-12-3-7-14(29)8-4-12)22(32)19(15)24(34)21-18(11)23(33)16-10-17(31)20(27(30)37)25(35)28(16,38)26(21)36/h2-9,11,16,18,23,32-35,38H,10H2,1H3,(H2,30,37)/b5-2+/t11-,16+,18+,23+,28+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aR)-9-[(E)-2-(4-fluorophenyl)ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aR)-9-[(E)-2-(4-fluorophenyl)ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 521.50 g/mol, XLogP of 2.27, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aR)-9-[(E)-2-(4-fluorophenyl)ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).