(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,2,2,2-pentafluoroethoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C22H18F5NO9 — CID 58627518

IUPAC(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,2,2,2-pentafluoroethoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](COC(F)(F)C(F)(F)F)[C@H]3[C@H](O)[C@H]2CC1=O
InChIInChI=1S/C22H18F5NO9/c23-21(24,25)22(26,27)37-5-7-6-2-1-3-9(29)11(6)16(32)14-12(7)15(31)8-4-10(30)13(19(28)35)17(33)20(8,36)18(14)34/h1-3,7-8,12,15,29,31-33,36H,4-5H2,(H2,28,35)/t7-,8+,12+,15+,20+/m0/s1
InChIKeyQEJYKCGFAOLLRE-QDJADMBNSA-N
MW535.37 g/mol
LogP1.11
Rot. Bonds4

About (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,2,2,2-pentafluoroethoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,2,2,2-pentafluoroethoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58627518) has the molecular formula C22H18F5NO9 and a molecular weight of 535.37 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,2,2,2-pentafluoroethoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,2,2,2-pentafluoroethoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58627518
Molecular FormulaC22H18F5NO9
Molecular Weight535.37 g/mol
Exact Mass535.09
IUPAC Name(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,2,2,2-pentafluoroethoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](COC(F)(F)C(F)(F)F)[C@H]3[C@H](O)[C@H]2CC1=O
InChIInChI=1S/C22H18F5NO9/c23-21(24,25)22(26,27)37-5-7-6-2-1-3-9(29)11(6)16(32)14-12(7)15(31)8-4-10(30)13(19(28)35)17(33)20(8,36)18(14)34/h1-3,7-8,12,15,29,31-33,36H,4-5H2,(H2,28,35)/t7-,8+,12+,15+,20+/m0/s1
InChIKeyQEJYKCGFAOLLRE-QDJADMBNSA-N
XLogP1.11
TPSA187.61 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.37
LogP ≤ 51.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,2,2,2-pentafluoroethoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

4-(Dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidic acid
CID 54671203
Methacycline Hydrochloride
CID 54685047
Doxycycline Hydrochloride
CID 54685920
Methacycline
CID 54675785
Metastat
CID 54678924
Invertin
CID 54684461
Doxycycline hyclate
CID 54705095
4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
CID 54681536
4-Des-dimethylaminotetracycline
CID 54679182
(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54705185
(4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 59512779
4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
CID 54676011

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,2,2,2-pentafluoroethoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,2,2,2-pentafluoroethoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58627518) is (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,2,2,2-pentafluoroethoxymethyl)-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-3,12-dioxo-6-(1,1,2,2,2-pentafluoroethoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,2,2,2-pentafluoroethoxymethyl)-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)cccc4[C@H](COC(F)(F)C(F)(F)F)[C@H]3[C@H](O)[C@H]2CC1=O.
What is the InChIKey of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,2,2,2-pentafluoroethoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is QEJYKCGFAOLLRE-QDJADMBNSA-N. The full InChI is InChI=1S/C22H18F5NO9/c23-21(24,25)22(26,27)37-5-7-6-2-1-3-9(29)11(6)16(32)14-12(7)15(31)8-4-10(30)13(19(28)35)17(33)20(8,36)18(14)34/h1-3,7-8,12,15,29,31-33,36H,4-5H2,(H2,28,35)/t7-,8+,12+,15+,20+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,2,2,2-pentafluoroethoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,2,2,2-pentafluoroethoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 535.37 g/mol, XLogP of 1.11, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,2,2,2-pentafluoroethoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58627518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).