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

C31H25F6N3O10 — CID 58627498

IUPAC(4aR,5S,5aR,6R,12aR)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(NC(=O)NC(=O)Cc3cc(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/C31H25F6N3O10/c1-9-13-2-3-15(39-28(49)40-17(42)6-10-4-11(30(32,33)34)7-12(5-10)31(35,36)37)23(44)19(13)24(45)21-18(9)22(43)14-8-16(41)20(27(38)48)25(46)29(14,50)26(21)47/h2-5,7,9,14,18,22,43-46,50H,6,8H2,1H3,(H2,38,48)(H2,39,40,42,49)/t9-,14+,18+,22+,29+/m0/s1
InChIKeyQRUSJQMFHRHRPV-LWMUKRLISA-N
MW713.54 g/mol
LogP2.88
Rot. Bonds4

About (4aR,5S,5aR,6R,12aR)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-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-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58627498) has the molecular formula C31H25F6N3O10 and a molecular weight of 713.54 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-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-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58627498
Molecular FormulaC31H25F6N3O10
Molecular Weight713.54 g/mol
Exact Mass713.14
IUPAC Name(4aR,5S,5aR,6R,12aR)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(NC(=O)NC(=O)Cc3cc(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/C31H25F6N3O10/c1-9-13-2-3-15(39-28(49)40-17(42)6-10-4-11(30(32,33)34)7-12(5-10)31(35,36)37)23(44)19(13)24(45)21-18(9)22(43)14-8-16(41)20(27(38)48)25(46)29(14,50)26(21)47/h2-5,7,9,14,18,22,43-46,50H,6,8H2,1H3,(H2,38,48)(H2,39,40,42,49)/t9-,14+,18+,22+,29+/m0/s1
InChIKeyQRUSJQMFHRHRPV-LWMUKRLISA-N
XLogP2.88
TPSA236.58 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.54
LogP ≤ 52.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aR,6R,12aR)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-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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Related Compounds

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56949885
(4S,5S,6R,12aR)-9-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680269
(4S,5S,6R,12aR)-9-[[(2S)-2-aminopropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680678
(4S,5S,6R,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680681
methyl N-[(5R,6S,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
CID 54691063
(4S,5S,6R,12aR)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691817
(4S,5S,6R,12aR)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54697397
(4S,5S,6R,12aR)-9-(decanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54697398
(4S,5S,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54704002
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpropanoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54706353
(4S,5S,6R,12aR)-9-acetamido-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54708369
(4S,5S,6R,12aR)-9-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54708654

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aR)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-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-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58627498) is (4aR,5S,5aR,6R,12aR)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-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-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-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-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-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(NC(=O)NC(=O)Cc3cc(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-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is QRUSJQMFHRHRPV-LWMUKRLISA-N. The full InChI is InChI=1S/C31H25F6N3O10/c1-9-13-2-3-15(39-28(49)40-17(42)6-10-4-11(30(32,33)34)7-12(5-10)31(35,36)37)23(44)19(13)24(45)21-18(9)22(43)14-8-16(41)20(27(38)48)25(46)29(14,50)26(21)47/h2-5,7,9,14,18,22,43-46,50H,6,8H2,1H3,(H2,38,48)(H2,39,40,42,49)/t9-,14+,18+,22+,29+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aR)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-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-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-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 713.54 g/mol, XLogP of 2.88, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aR)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-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 58627498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).