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

C30H23F6NO8 — CID 58627677

IUPAC(4aR,5S,5aR,6R,12aR)-9-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]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/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)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/C30H23F6NO8/c1-10-15-5-4-12(3-2-11-6-13(29(31,32)33)8-14(7-11)30(34,35)36)22(39)19(15)24(41)21-18(10)23(40)16-9-17(38)20(27(37)44)25(42)28(16,45)26(21)43/h2-8,10,16,18,23,39-42,45H,9H2,1H3,(H2,37,44)/b3-2+/t10-,16+,18+,23+,28+/m0/s1
InChIKeyYEBGOWKFHLHOAF-LTQUCJQQSA-N
MW639.50 g/mol
LogP4.16
Rot. Bonds3

About (4aR,5S,5aR,6R,12aR)-9-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]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-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58627677) has the molecular formula C30H23F6NO8 and a molecular weight of 639.50 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-9-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]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-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58627677
Molecular FormulaC30H23F6NO8
Molecular Weight639.50 g/mol
Exact Mass639.13
IUPAC Name(4aR,5S,5aR,6R,12aR)-9-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]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/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)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/C30H23F6NO8/c1-10-15-5-4-12(3-2-11-6-13(29(31,32)33)8-14(7-11)30(34,35)36)22(39)19(15)24(41)21-18(10)23(40)16-9-17(38)20(27(37)44)25(42)28(16,45)26(21)43/h2-8,10,16,18,23,39-42,45H,9H2,1H3,(H2,37,44)/b3-2+/t10-,16+,18+,23+,28+/m0/s1
InChIKeyYEBGOWKFHLHOAF-LTQUCJQQSA-N
XLogP4.16
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.50
LogP ≤ 54.16
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-[3,5-bis(trifluoromethyl)phenyl]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-[3,5-bis(trifluoromethyl)phenyl]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-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58627677) is (4aR,5S,5aR,6R,12aR)-9-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]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-[3,5-bis(trifluoromethyl)phenyl]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-[3,5-bis(trifluoromethyl)phenyl]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/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)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-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is YEBGOWKFHLHOAF-LTQUCJQQSA-N. The full InChI is InChI=1S/C30H23F6NO8/c1-10-15-5-4-12(3-2-11-6-13(29(31,32)33)8-14(7-11)30(34,35)36)22(39)19(15)24(41)21-18(10)23(40)16-9-17(38)20(27(37)44)25(42)28(16,45)26(21)43/h2-8,10,16,18,23,39-42,45H,9H2,1H3,(H2,37,44)/b3-2+/t10-,16+,18+,23+,28+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aR)-9-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]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-[3,5-bis(trifluoromethyl)phenyl]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 639.50 g/mol, XLogP of 4.16, 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-[3,5-bis(trifluoromethyl)phenyl]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 58627677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).