(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C34H40F3NO8 — CID 91580778

IUPAC(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)c1cc(-c2ccc(OC(F)(F)F)cc2)c(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O
InChIInChI=1S/C34H40F3NO8/c1-14(2)18-11-19(16-7-9-17(10-8-16)46-34(35,36)37)25(39)21-20(18)12-31(5)13-32(6)23(15(3)4)27(41)22(30(38)44)28(42)33(32,45)29(43)24(31)26(21)40/h7-11,14-15,22-24,27,29,39,41,43,45H,12-13H2,1-6H3,(H2,38,44)/t22-,23+,24-,27?,29?,31-,32-,33+/m1/s1
InChIKeyYWFZYVNPOZDPHC-FEVXPLAJSA-N
MW647.69 g/mol
LogP4.26
Rot. Bonds5

About (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91580778) has the molecular formula C34H40F3NO8 and a molecular weight of 647.69 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID91580778
Molecular FormulaC34H40F3NO8
Molecular Weight647.69 g/mol
Exact Mass647.27
IUPAC Name(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)c1cc(-c2ccc(OC(F)(F)F)cc2)c(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O
InChIInChI=1S/C34H40F3NO8/c1-14(2)18-11-19(16-7-9-17(10-8-16)46-34(35,36)37)25(39)21-20(18)12-31(5)13-32(6)23(15(3)4)27(41)22(30(38)44)28(42)33(32,45)29(43)24(31)26(21)40/h7-11,14-15,22-24,27,29,39,41,43,45H,12-13H2,1-6H3,(H2,38,44)/t22-,23+,24-,27?,29?,31-,32-,33+/m1/s1
InChIKeyYWFZYVNPOZDPHC-FEVXPLAJSA-N
XLogP4.26
TPSA167.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.69
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide with MolForge

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CID 90716800
(4R,4aS,5R,5aS,6S,12aR)-7-(4-fluorophenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91580778) is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is CC(C)c1cc(-c2ccc(OC(F)(F)F)cc2)c(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O.
What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is YWFZYVNPOZDPHC-FEVXPLAJSA-N. The full InChI is InChI=1S/C34H40F3NO8/c1-14(2)18-11-19(16-7-9-17(10-8-16)46-34(35,36)37)25(39)21-20(18)12-31(5)13-32(6)23(15(3)4)27(41)22(30(38)44)28(42)33(32,45)29(43)24(31)26(21)40/h7-11,14-15,22-24,27,29,39,41,43,45H,12-13H2,1-6H3,(H2,38,44)/t22-,23+,24-,27?,29?,31-,32-,33+/m1/s1.
What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 647.69 g/mol, XLogP of 4.26, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 91580778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).