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

C29H24F3NO8 — CID 58647896

IUPAC(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(/C=C/c3ccc(C(F)(F)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/C29H24F3NO8/c1-11-15-9-6-13(5-2-12-3-7-14(8-4-12)29(30,31)32)22(35)19(15)24(37)21-18(11)23(36)16-10-17(34)20(27(33)40)25(38)28(16,41)26(21)39/h2-9,11,16,18,23,35-38,41H,10H2,1H3,(H2,33,40)/b5-2+/t11-,16+,18+,23+,28+/m0/s1
InChIKeyCBRRPEHYTXBDCI-NGYYVMRRSA-N
MW571.50 g/mol
LogP3.14
Rot. Bonds3

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

(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58647896) has the molecular formula C29H24F3NO8 and a molecular weight of 571.50 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58647896
Molecular FormulaC29H24F3NO8
Molecular Weight571.50 g/mol
Exact Mass571.15
IUPAC Name(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(/C=C/c3ccc(C(F)(F)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/C29H24F3NO8/c1-11-15-9-6-13(5-2-12-3-7-14(8-4-12)29(30,31)32)22(35)19(15)24(37)21-18(11)23(36)16-10-17(34)20(27(33)40)25(38)28(16,41)26(21)39/h2-9,11,16,18,23,35-38,41H,10H2,1H3,(H2,33,40)/b5-2+/t11-,16+,18+,23+,28+/m0/s1
InChIKeyCBRRPEHYTXBDCI-NGYYVMRRSA-N
XLogP3.14
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.50
LogP ≤ 53.14
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)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-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)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58647896) is (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2ccc(/C=C/c3ccc(C(F)(F)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)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is CBRRPEHYTXBDCI-NGYYVMRRSA-N. The full InChI is InChI=1S/C29H24F3NO8/c1-11-15-9-6-13(5-2-12-3-7-14(8-4-12)29(30,31)32)22(35)19(15)24(37)21-18(11)23(36)16-10-17(34)20(27(33)40)25(38)28(16,41)26(21)39/h2-9,11,16,18,23,35-38,41H,10H2,1H3,(H2,33,40)/b5-2+/t11-,16+,18+,23+,28+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 571.50 g/mol, XLogP of 3.14, 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)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).