(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C33H26F3N3O9 — CID 58647678

IUPAC(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NC(=O)Nc6ccc(OC(F)(F)F)cc6)cc5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C33H26F3N3O9/c34-33(35,36)48-19-7-5-18(6-8-19)39-31(46)38-17-3-1-14(2-4-17)20-9-10-22(40)25-21(20)12-15-11-16-13-23(41)26(30(37)45)29(44)32(16,47)28(43)24(15)27(25)42/h1-10,15-16,40,42,44,47H,11-13H2,(H2,37,45)(H2,38,39,46)/t15-,16+,32+/m1/s1
InChIKeyLYGADJUGMSBOAC-DFMDNHFBSA-N
MW665.58 g/mol
LogP4.63
Rot. Bonds5

About (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58647678) has the molecular formula C33H26F3N3O9 and a molecular weight of 665.58 g/mol. Its IUPAC name is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58647678
Molecular FormulaC33H26F3N3O9
Molecular Weight665.58 g/mol
Exact Mass665.16
IUPAC Name(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NC(=O)Nc6ccc(OC(F)(F)F)cc6)cc5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C33H26F3N3O9/c34-33(35,36)48-19-7-5-18(6-8-19)39-31(46)38-17-3-1-14(2-4-17)20-9-10-22(40)25-21(20)12-15-11-16-13-23(41)26(30(37)45)29(44)32(16,47)28(43)24(15)27(25)42/h1-10,15-16,40,42,44,47H,11-13H2,(H2,37,45)(H2,38,39,46)/t15-,16+,32+/m1/s1
InChIKeyLYGADJUGMSBOAC-DFMDNHFBSA-N
XLogP4.63
TPSA208.51 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.58
LogP ≤ 54.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58647678) is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NC(=O)Nc6ccc(OC(F)(F)F)cc6)cc5)c4C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is LYGADJUGMSBOAC-DFMDNHFBSA-N. The full InChI is InChI=1S/C33H26F3N3O9/c34-33(35,36)48-19-7-5-18(6-8-19)39-31(46)38-17-3-1-14(2-4-17)20-9-10-22(40)25-21(20)12-15-11-16-13-23(41)26(30(37)45)29(44)32(16,47)28(43)24(15)27(25)42/h1-10,15-16,40,42,44,47H,11-13H2,(H2,37,45)(H2,38,39,46)/t15-,16+,32+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 665.58 g/mol, XLogP of 4.63, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).