(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-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

C35H37F6NO8 — CID 140505919

About (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-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-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-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 140505919) has the molecular formula C35H37F6NO8 and a molecular weight of 713.67 g/mol. Its IUPAC name is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-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-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-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: 140505919
• Molecular Formula: C35H37F6NO8
• Molecular Weight: 713.67 g/mol
• Exact Mass: 713.24
• IUPAC Name: (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-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
• SMILES: CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(ccc(/C=C/c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C
• InChI: InChI=1S/C35H37F6NO8/c1-13(2)22-26(45)21(29(42)48)27(46)33(50)28(47)23-25(44)20-19(14(3)31(23,4)30(49)32(22,33)5)9-8-16(24(20)43)7-6-15-10-17(34(36,37)38)12-18(11-15)35(39,40)41/h6-14,21-23,26,28,30,43,45,47,49-50H,1-5H3,(H2,42,48)/b7-6+/t14-,21-,22+,23-,26?,28?,30-,31+,32+,33+/m1/s1
• InChIKey: BZZSCDYWXGPCNP-OPXJNFNPSA-N
• XLogP: 4.31
• TPSA: 178.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.67
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-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-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-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 140505919) is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-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-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-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-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-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(/C=C/c5cc(C(F)(F)F)cc(C(F)(F)F)c5)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-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-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 BZZSCDYWXGPCNP-OPXJNFNPSA-N. The full InChI is InChI=1S/C35H37F6NO8/c1-13(2)22-26(45)21(29(42)48)27(46)33(50)28(47)23-25(44)20-19(14(3)31(23,4)30(49)32(22,33)5)9-8-16(24(20)43)7-6-15-10-17(34(36,37)38)12-18(11-15)35(39,40)41/h6-14,21-23,26,28,30,43,45,47,49-50H,1-5H3,(H2,42,48)/b7-6+/t14-,21-,22+,23-,26?,28?,30-,31+,32+,33+/m1/s1.

What are the key properties of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-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-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-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 713.67 g/mol, XLogP of 4.31, 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)-9-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-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 140505919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).