(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-fluoro-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C25H32FNO8 — CID 91264144

IUPAC(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-fluoro-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(ccc(F)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C
InChIInChI=1S/C25H32FNO8/c1-8(2)14-18(30)13(21(27)33)19(31)25(35)20(32)15-17(29)12-10(6-7-11(26)16(12)28)9(3)23(15,4)22(34)24(14,25)5/h6-9,13-15,18,20,22,28,30,32,34-35H,1-5H3,(H2,27,33)/t9-,13-,14+,15-,18?,20?,22-,23+,24+,25+/m1/s1
InChIKeyMUQHZHQOBZHCKH-YOIKFWDRSA-N
MW493.53 g/mol
LogP0.24
Rot. Bonds2

About (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-fluoro-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-fluoro-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91264144) has the molecular formula C25H32FNO8 and a molecular weight of 493.53 g/mol. Its IUPAC name is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-fluoro-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-fluoro-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID91264144
Molecular FormulaC25H32FNO8
Molecular Weight493.53 g/mol
Exact Mass493.21
IUPAC Name(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-fluoro-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(ccc(F)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C
InChIInChI=1S/C25H32FNO8/c1-8(2)14-18(30)13(21(27)33)19(31)25(35)20(32)15-17(29)12-10(6-7-11(26)16(12)28)9(3)23(15,4)22(34)24(14,25)5/h6-9,13-15,18,20,22,28,30,32,34-35H,1-5H3,(H2,27,33)/t9-,13-,14+,15-,18?,20?,22-,23+,24+,25+/m1/s1
InChIKeyMUQHZHQOBZHCKH-YOIKFWDRSA-N
XLogP0.24
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 50.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-fluoro-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide with MolForge

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Related Compounds

(6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide
CID 54733380
11a-Hydroxy-oxytetracycline
CID 138911162
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 54699045
(6Z)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54722309
(6Z)-6-[(2,4-difluorophenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54722420
(6Z)-6-[(3,5-difluorophenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54722426
(6Z)-6-[(4-fluorophenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54722435
(4aR,5S,5aR,6Z,12aR)-6-[(3,5-difluorophenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 58627633
(4aR,5S,5aR,6R,12aR)-9-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647747
(4aR,5S,5aR,6Z,12aR)-6-[(2,4-difluorophenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 58647804
(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
(4aR,5S,5aR,6R,12aR)-9-[(E)-2-(4-fluorophenyl)ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647942

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-fluoro-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-fluoro-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91264144) is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-fluoro-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-fluoro-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-fluoro-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(ccc(F)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C.
What is the InChIKey of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-fluoro-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is MUQHZHQOBZHCKH-YOIKFWDRSA-N. The full InChI is InChI=1S/C25H32FNO8/c1-8(2)14-18(30)13(21(27)33)19(31)25(35)20(32)15-17(29)12-10(6-7-11(26)16(12)28)9(3)23(15,4)22(34)24(14,25)5/h6-9,13-15,18,20,22,28,30,32,34-35H,1-5H3,(H2,27,33)/t9-,13-,14+,15-,18?,20?,22-,23+,24+,25+/m1/s1.
What are the key properties of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-fluoro-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-fluoro-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 493.53 g/mol, XLogP of 0.24, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-fluoro-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 91264144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).