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

C31H32F5NO8 — CID 90915317

IUPAC(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methyl]-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(O)cccc4[C@@H](Cc4c(F)c(F)c(F)c(F)c4F)[C@]3(C)[C@@H](O)[C@]12C
InChIInChI=1S/C31H32F5NO8/c1-9(2)16-24(40)15(27(37)43)25(41)31(45)26(42)17-23(39)14-10(6-5-7-13(14)38)12(29(17,3)28(44)30(16,31)4)8-11-18(32)20(34)22(36)21(35)19(11)33/h5-7,9,12,15-17,24,26,28,38,40,42,44-45H,8H2,1-4H3,(H2,37,43)/t12-,15-,16+,17-,24?,26?,28-,29+,30+,31+/m1/s1
InChIKeyWPVMKYTXAOVTQN-SCOMYIKVSA-N
MW641.59 g/mol
LogP2.02
Rot. Bonds4

About (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-propan-2-yl-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-6-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 90915317) has the molecular formula C31H32F5NO8 and a molecular weight of 641.59 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-6-[(2,3,4,5,6-pentafluorophenyl)methyl]-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)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID90915317
Molecular FormulaC31H32F5NO8
Molecular Weight641.59 g/mol
Exact Mass641.20
IUPAC Name(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methyl]-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(O)cccc4[C@@H](Cc4c(F)c(F)c(F)c(F)c4F)[C@]3(C)[C@@H](O)[C@]12C
InChIInChI=1S/C31H32F5NO8/c1-9(2)16-24(40)15(27(37)43)25(41)31(45)26(42)17-23(39)14-10(6-5-7-13(14)38)12(29(17,3)28(44)30(16,31)4)8-11-18(32)20(34)22(36)21(35)19(11)33/h5-7,9,12,15-17,24,26,28,38,40,42,44-45H,8H2,1-4H3,(H2,37,43)/t12-,15-,16+,17-,24?,26?,28-,29+,30+,31+/m1/s1
InChIKeyWPVMKYTXAOVTQN-SCOMYIKVSA-N
XLogP2.02
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.59
LogP ≤ 52.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methyl]-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)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 90915317) is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methyl]-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)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methyl]-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)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methyl]-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(O)cccc4[C@@H](Cc4c(F)c(F)c(F)c(F)c4F)[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-6-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is WPVMKYTXAOVTQN-SCOMYIKVSA-N. The full InChI is InChI=1S/C31H32F5NO8/c1-9(2)16-24(40)15(27(37)43)25(41)31(45)26(42)17-23(39)14-10(6-5-7-13(14)38)12(29(17,3)28(44)30(16,31)4)8-11-18(32)20(34)22(36)21(35)19(11)33/h5-7,9,12,15-17,24,26,28,38,40,42,44-45H,8H2,1-4H3,(H2,37,43)/t12-,15-,16+,17-,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-6-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-propan-2-yl-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-6-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 641.59 g/mol, XLogP of 2.02, 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-6-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 90915317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).