(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C32H36F3NO8 — CID 90798573

IUPAC(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-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(O)cccc4[C@@H](Cc4ccc(C(F)(F)F)cc4)[C@]3(C)[C@@H](O)[C@]12C
InChIInChI=1S/C32H36F3NO8/c1-13(2)21-24(39)20(27(36)42)25(40)31(44)26(41)22-23(38)19-16(6-5-7-18(19)37)17(29(22,3)28(43)30(21,31)4)12-14-8-10-15(11-9-14)32(33,34)35/h5-11,13,17,20-22,24,26,28,37,39,41,43-44H,12H2,1-4H3,(H2,36,42)/t17-,20-,21+,22-,24?,26?,28-,29+,30+,31+/m1/s1
InChIKeyXWCWAIQNVNRBCQ-IKZVKGDGSA-N
MW619.63 g/mol
LogP2.35
Rot. Bonds4

About (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 90798573) has the molecular formula C32H36F3NO8 and a molecular weight of 619.63 g/mol. Its IUPAC name is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID90798573
Molecular FormulaC32H36F3NO8
Molecular Weight619.63 g/mol
Exact Mass619.24
IUPAC Name(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-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(O)cccc4[C@@H](Cc4ccc(C(F)(F)F)cc4)[C@]3(C)[C@@H](O)[C@]12C
InChIInChI=1S/C32H36F3NO8/c1-13(2)21-24(39)20(27(36)42)25(40)31(44)26(41)22-23(38)19-16(6-5-7-18(19)37)17(29(22,3)28(43)30(21,31)4)12-14-8-10-15(11-9-14)32(33,34)35/h5-11,13,17,20-22,24,26,28,37,39,41,43-44H,12H2,1-4H3,(H2,36,42)/t17-,20-,21+,22-,24?,26?,28-,29+,30+,31+/m1/s1
InChIKeyXWCWAIQNVNRBCQ-IKZVKGDGSA-N
XLogP2.35
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.63
LogP ≤ 52.35
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)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-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
(4S,4aR,5S,5aS,6Z,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 10210481
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 90798573) is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-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)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-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(O)cccc4[C@@H](Cc4ccc(C(F)(F)F)cc4)[C@]3(C)[C@@H](O)[C@]12C.
What is the InChIKey of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is XWCWAIQNVNRBCQ-IKZVKGDGSA-N. The full InChI is InChI=1S/C32H36F3NO8/c1-13(2)21-24(39)20(27(36)42)25(40)31(44)26(41)22-23(38)19-16(6-5-7-18(19)37)17(29(22,3)28(43)30(21,31)4)12-14-8-10-15(11-9-14)32(33,34)35/h5-11,13,17,20-22,24,26,28,37,39,41,43-44H,12H2,1-4H3,(H2,36,42)/t17-,20-,21+,22-,24?,26?,28-,29+,30+,31+/m1/s1.
What are the key properties of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 619.63 g/mol, XLogP of 2.35, 4 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)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 90798573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).