(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(4-fluorophenyl)-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

C31H36FNO8 — CID 91338406

IUPAC(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(4-fluorophenyl)-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(-c5ccc(F)cc5)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C
InChIInChI=1S/C31H36FNO8/c1-12(2)20-24(36)19(27(33)39)25(37)31(41)26(38)21-23(35)18-16(13(3)29(21,4)28(40)30(20,31)5)10-11-17(22(18)34)14-6-8-15(32)9-7-14/h6-13,19-21,24,26,28,34,36,38,40-41H,1-5H3,(H2,33,39)/t13-,19-,20+,21-,24?,26?,28-,29+,30+,31+/m1/s1
InChIKeyVSCGLTXJGQGQEG-BJOIYMOESA-N
MW569.63 g/mol
LogP1.91
Rot. Bonds3

About (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(4-fluorophenyl)-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-(4-fluorophenyl)-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 91338406) has the molecular formula C31H36FNO8 and a molecular weight of 569.63 g/mol. Its IUPAC name is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(4-fluorophenyl)-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-(4-fluorophenyl)-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 CID91338406
Molecular FormulaC31H36FNO8
Molecular Weight569.63 g/mol
Exact Mass569.24
IUPAC Name(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(4-fluorophenyl)-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(-c5ccc(F)cc5)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C
InChIInChI=1S/C31H36FNO8/c1-12(2)20-24(36)19(27(33)39)25(37)31(41)26(38)21-23(35)18-16(13(3)29(21,4)28(40)30(20,31)5)10-11-17(22(18)34)14-6-8-15(32)9-7-14/h6-13,19-21,24,26,28,34,36,38,40-41H,1-5H3,(H2,33,39)/t13-,19-,20+,21-,24?,26?,28-,29+,30+,31+/m1/s1
InChIKeyVSCGLTXJGQGQEG-BJOIYMOESA-N
XLogP1.91
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 51.91
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-(4-fluorophenyl)-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
(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)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54722314
(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-[(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
(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-(4-fluorophenyl)-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-(4-fluorophenyl)-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 91338406) is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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(-c5ccc(F)cc5)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-(4-fluorophenyl)-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 VSCGLTXJGQGQEG-BJOIYMOESA-N. The full InChI is InChI=1S/C31H36FNO8/c1-12(2)20-24(36)19(27(33)39)25(37)31(41)26(38)21-23(35)18-16(13(3)29(21,4)28(40)30(20,31)5)10-11-17(22(18)34)14-6-8-15(32)9-7-14/h6-13,19-21,24,26,28,34,36,38,40-41H,1-5H3,(H2,33,39)/t13-,19-,20+,21-,24?,26?,28-,29+,30+,31+/m1/s1.
What are the key properties of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(4-fluorophenyl)-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-(4-fluorophenyl)-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 569.63 g/mol, XLogP of 1.91, 3 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-(4-fluorophenyl)-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 91338406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).